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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
Discover Molecule Insights

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Chemistry

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Also known as:

Molecular Formula

C₂₀H₁₉FN₆O₂

Molecular Weight

394.4 g/mol

InChI Key

GTAUPYWUPNCTCZ-MVVMVCHASA-N

1 2D Structure

Nanatinostat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1R,5S)-6-[(6-fluoroquinolin-2-yl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-4-carboxamide

2.1.2 InChI

InChI=1S/C20H19FN6O2/c21-12-2-4-16-11(7-12)1-3-13(24-16)8-23-18-14-9-27(10-15(14)18)20-22-6-5-17(25-20)19(28)26-29/h1-7,14-15,18,23,29H,8-10H2,(H,26,28)/t14-,15+,18?

2.1.3 InChI Key

GTAUPYWUPNCTCZ-MVVMVCHASA-N

2.1.4 Canonical SMILES

C1C2C(C2NCC3=NC4=C(C=C3)C=C(C=C4)F)CN1C5=NC=CC(=N5)C(=O)NO

2.1.5 Isomeric SMILES

C1[C@@H]2[C@@H](C2NCC3=NC4=C(C=C3)C=C(C=C4)F)CN1C5=NC=CC(=N5)C(=O)NO

2.2 Create Date

2019-07-12

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉FN₆O₂
Molecular Weight	394.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	394.15535203 g/mol
Monoisotopic Mass	394.15535203 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	600
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1