2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile

C21H18ClN9O — CID 118575971

IUPAC2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccn[nH]2)C2CC2)c1C#N
InChIInChI=1S/C21H18ClN9O/c1-10-12(9-23)18(29-21(24)26-10)28-17(11-5-6-11)19-27-14-4-2-3-13(22)16(14)20(32)31(19)15-7-8-25-30-15/h2-4,7-8,11,17H,5-6H2,1H3,(H,25,30)(H3,24,26,28,29)/t17-/m0/s1
InChIKeyMRAHKNXHGSOFEN-KRWDZBQOSA-N
MW447.89 g/mol
LogP2.88
Rot. Bonds5

About 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 118575971) has the molecular formula C21H18ClN9O and a molecular weight of 447.89 g/mol. Its IUPAC name is 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile
PubChem CID118575971
Molecular FormulaC21H18ClN9O
Molecular Weight447.89 g/mol
Exact Mass447.13
IUPAC Name2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccn[nH]2)C2CC2)c1C#N
InChIInChI=1S/C21H18ClN9O/c1-10-12(9-23)18(29-21(24)26-10)28-17(11-5-6-11)19-27-14-4-2-3-13(22)16(14)20(32)31(19)15-7-8-25-30-15/h2-4,7-8,11,17H,5-6H2,1H3,(H,25,30)(H3,24,26,28,29)/t17-/m0/s1
InChIKeyMRAHKNXHGSOFEN-KRWDZBQOSA-N
XLogP2.88
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

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-[[(1S)-1-[5-chloro-3-(2-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86762859
2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 86763196
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
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118576268
(S)-2-amino-4-((1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile
CID 71269828
2-[(1S)-1-[[6-amino-5-(2-pyridazin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76286673
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86763264
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile (CID 118575971) is 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccn[nH]2)C2CC2)c1C#N.
What is the InChIKey of 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is MRAHKNXHGSOFEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClN9O/c1-10-12(9-23)18(29-21(24)26-10)28-17(11-5-6-11)19-27-14-4-2-3-13(22)16(14)20(32)31(19)15-7-8-25-30-15/h2-4,7-8,11,17H,5-6H2,1H3,(H,25,30)(H3,24,26,28,29)/t17-/m0/s1.
What are the key properties of 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 447.89 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118575971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).