Gs-9901

C22H17ClFN9O — CID 86763204

IUPAC2,4-diamino-6-[[(S)-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESC1CC1[C@@H](C2=NC3=C(C=CC(=C3C(=O)N2C4=CN=CC=C4)Cl)F)NC5=NC(=NC(=C5C#N)N)N
InChIInChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1
InChIKeyXDSXYMOZKDUASY-INIZCTEOSA-N
MW477.90 g/mol
LogP2.80
Rot. Bonds5

About Gs-9901

Gs-9901 (PubChem CID 86763204) has the molecular formula C22H17ClFN9O and a molecular weight of 477.90 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound NameGs-9901
PubChem CID86763204
Molecular FormulaC22H17ClFN9O
Molecular Weight477.90 g/mol
Exact Mass477.12
IUPAC Name2,4-diamino-6-[[(S)-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESC1CC1[C@@H](C2=NC3=C(C=CC(=C3C(=O)N2C4=CN=CC=C4)Cl)F)NC5=NC(=NC(=C5C#N)N)N
InChIInChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1
InChIKeyXDSXYMOZKDUASY-INIZCTEOSA-N
XLogP2.80
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity863

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
2,4-Bis(Azanyl)-6-[[(1~{s})-1-[5-Chloranyl-3-(5-Fluoranyl-4-Methyl-Pyridin-3-Yl)-4-Oxidanylidene-Quinazolin-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile
CID 86762886
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285654
5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 76285661
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76286675
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287568
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76287902
(S)-2-(1-(6-amino-5-(phenylethynyl)pyrimidin-4-ylamino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one
CID 86723627
2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762831
2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86762834
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(2-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86762859

Frequently Asked Questions

What is the IUPAC name of Gs-9901?
The IUPAC name of Gs-9901 (CID 86763204) is 2,4-diamino-6-[[(S)-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for Gs-9901?
The canonical SMILES for Gs-9901 is C1CC1[C@@H](C2=NC3=C(C=CC(=C3C(=O)N2C4=CN=CC=C4)Cl)F)NC5=NC(=NC(=C5C#N)N)N.
What is the InChIKey of Gs-9901?
The InChIKey is XDSXYMOZKDUASY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1.
What are the key properties of Gs-9901?
Gs-9901 has a molecular weight of 477.90 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Gs-9901 is sourced from PubChem (CID 86763204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).