8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

C17H14Cl2FN9O — CID 118575663

IUPAC8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H14Cl2FN9O/c1-6(24-14-11(19)13(21)26-17(22)27-14)15-25-12-8(4-7(20)5-9(12)18)16(30)29(15)10-2-3-23-28-10/h2-6H,1H3,(H,23,28)(H5,21,22,24,26,27)/t6-/m0/s1
InChIKeySAWISWWSHNTVLW-LURJTMIESA-N
MW450.27 g/mol
LogP2.68
Rot. Bonds4

About 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575663) has the molecular formula C17H14Cl2FN9O and a molecular weight of 450.27 g/mol. Its IUPAC name is 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575663
Molecular FormulaC17H14Cl2FN9O
Molecular Weight450.27 g/mol
Exact Mass449.07
IUPAC Name8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H14Cl2FN9O/c1-6(24-14-11(19)13(21)26-17(22)27-14)15-25-12-8(4-7(20)5-9(12)18)16(30)29(15)10-2-3-23-28-10/h2-6H,1H3,(H,23,28)(H5,21,22,24,26,27)/t6-/m0/s1
InChIKeySAWISWWSHNTVLW-LURJTMIESA-N
XLogP2.68
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one with MolForge

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Related Compounds

2-[(1s)-1-({6-Amino-5-[(1h-Pyrazol-4-Yl)ethynyl]pyrimidin-4-Yl}amino)ethyl]-5-Chloro-3-Phenylquinazolin-4(3h)-One
CID 76287717
2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118575517
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118575689
2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118575971
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118576268
(4-chloro-2-fluorophenyl)-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86280878
8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575373
2-amino-4-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 118575423
2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118575526
2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575540
2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575654

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575663) is 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is SAWISWWSHNTVLW-LURJTMIESA-N. The full InChI is InChI=1S/C17H14Cl2FN9O/c1-6(24-14-11(19)13(21)26-17(22)27-14)15-25-12-8(4-7(20)5-9(12)18)16(30)29(15)10-2-3-23-28-10/h2-6H,1H3,(H,23,28)(H5,21,22,24,26,27)/t6-/m0/s1.
What are the key properties of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 450.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).