4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

C23H17ClN8O — CID 118103182

IUPAC4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2cccc(C#N)c2)n1
InChIInChI=1S/C23H17ClN8O/c1-12(28-21-16(11-26)20(27)29-13(2)30-21)22-31-18-8-4-7-17(24)19(18)23(33)32(22)15-6-3-5-14(9-15)10-25/h3-9,12H,1-2H3,(H3,27,28,29,30)/t12-/m0/s1
InChIKeyYNLPPLZTWZBPCX-LBPRGKRZSA-N
MW456.90 g/mol
LogP3.64
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (PubChem CID 118103182) has the molecular formula C23H17ClN8O and a molecular weight of 456.90 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
PubChem CID118103182
Molecular FormulaC23H17ClN8O
Molecular Weight456.90 g/mol
Exact Mass456.12
IUPAC Name4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2cccc(C#N)c2)n1
InChIInChI=1S/C23H17ClN8O/c1-12(28-21-16(11-26)20(27)29-13(2)30-21)22-31-18-8-4-7-17(24)19(18)23(33)32(22)15-6-3-5-14(9-15)10-25/h3-9,12H,1-2H3,(H3,27,28,29,30)/t12-/m0/s1
InChIKeyYNLPPLZTWZBPCX-LBPRGKRZSA-N
XLogP3.64
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
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-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234952
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
CID 118571382
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 102593962
4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118600611
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 118571594

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (CID 118103182) is 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2cccc(C#N)c2)n1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The InChIKey is YNLPPLZTWZBPCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H17ClN8O/c1-12(28-21-16(11-26)20(27)29-13(2)30-21)22-31-18-8-4-7-17(24)19(18)23(33)32(22)15-6-3-5-14(9-15)10-25/h3-9,12H,1-2H3,(H3,27,28,29,30)/t12-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 456.90 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118103182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).