2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

C22H22ClN9O — CID 118572564

IUPAC2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1C1[C@H]2CNC[C@@H]12)C1CC1
InChIInChI=1S/C22H22ClN9O/c23-13-2-1-3-14-15(13)21(33)32(17-11-7-27-8-12(11)17)20(28-14)16(9-4-5-9)29-19-10(6-24)18(25)30-22(26)31-19/h1-3,9,11-12,16-17,27H,4-5,7-8H2,(H5,25,26,29,30,31)/t11-,12+,16-,17?/m0/s1
InChIKeyXVAMPFXHMCYWCC-ZQGXFYANSA-N
MW463.93 g/mol
LogP1.83
Rot. Bonds5

About 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118572564) has the molecular formula C22H22ClN9O and a molecular weight of 463.93 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118572564
Molecular FormulaC22H22ClN9O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Name2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1C1[C@H]2CNC[C@@H]12)C1CC1
InChIInChI=1S/C22H22ClN9O/c23-13-2-1-3-14-15(13)21(33)32(17-11-7-27-8-12(11)17)20(28-14)16(9-4-5-9)29-19-10(6-24)18(25)30-22(26)31-19/h1-3,9,11-12,16-17,27H,4-5,7-8H2,(H5,25,26,29,30,31)/t11-,12+,16-,17?/m0/s1
InChIKeyXVAMPFXHMCYWCC-ZQGXFYANSA-N
XLogP1.83
TPSA160.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118572452
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
CID 118571316
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572470
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572160
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 118572648
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677574
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572597

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 118572564) is 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1C1[C@H]2CNC[C@@H]12)C1CC1.
What is the InChIKey of 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is XVAMPFXHMCYWCC-ZQGXFYANSA-N. The full InChI is InChI=1S/C22H22ClN9O/c23-13-2-1-3-14-15(13)21(33)32(17-11-7-27-8-12(11)17)20(28-14)16(9-4-5-9)29-19-10(6-24)18(25)30-22(26)31-19/h1-3,9,11-12,16-17,27H,4-5,7-8H2,(H5,25,26,29,30,31)/t11-,12+,16-,17?/m0/s1.
What are the key properties of 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 463.93 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118572564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).