2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile

C23H22ClN9O — CID 86762967

IUPAC2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C23H22ClN9O/c1-12(2)9-17(29-20-14(10-25)19(26)31-23(27)32-20)21-30-16-7-3-6-15(24)18(16)22(34)33(21)13-5-4-8-28-11-13/h3-8,11-12,17H,9H2,1-2H3,(H5,26,27,29,31,32)/t17-/m0/s1
InChIKeyYHWJQKUOKUDNJL-KRWDZBQOSA-N
MW475.94 g/mol
LogP3.46
Rot. Bonds6

About 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86762967) has the molecular formula C23H22ClN9O and a molecular weight of 475.94 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile
PubChem CID86762967
Molecular FormulaC23H22ClN9O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C23H22ClN9O/c1-12(2)9-17(29-20-14(10-25)19(26)31-23(27)32-20)21-30-16-7-3-6-15(24)18(16)22(34)33(21)13-5-4-8-28-11-13/h3-8,11-12,17H,9H2,1-2H3,(H5,26,27,29,31,32)/t17-/m0/s1
InChIKeyYHWJQKUOKUDNJL-KRWDZBQOSA-N
XLogP3.46
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[[1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
2,4-diamino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 86763073
2,4-diamino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762888
2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
CID 90235118
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-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408
3-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-3-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 118677550
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118600627
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-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 118572648
2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118573718

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile (CID 86762967) is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile is CC(C)C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YHWJQKUOKUDNJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22ClN9O/c1-12(2)9-17(29-20-14(10-25)19(26)31-23(27)32-20)21-30-16-7-3-6-15(24)18(16)22(34)33(21)13-5-4-8-28-11-13/h3-8,11-12,17H,9H2,1-2H3,(H5,26,27,29,31,32)/t17-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 475.94 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86762967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).