2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C22H16ClN9O — CID 90238006

IUPAC2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C22H16ClN9O/c23-15-5-2-6-16-18(15)21(33)32(13-4-1-3-12(9-13)10-24)17(29-16)7-8-28-20-14(11-25)19(26)30-22(27)31-20/h1-6,9H,7-8H2,(H5,26,27,28,30,31)
InChIKeyKICVMMVCKLAYTM-UHFFFAOYSA-N
MW457.89 g/mol
LogP2.39
Rot. Bonds5

About 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90238006) has the molecular formula C22H16ClN9O and a molecular weight of 457.89 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90238006
Molecular FormulaC22H16ClN9O
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C22H16ClN9O/c23-15-5-2-6-16-18(15)21(33)32(13-4-1-3-12(9-13)10-24)17(29-16)7-8-28-20-14(11-25)19(26)30-22(27)31-20/h1-6,9H,7-8H2,(H5,26,27,28,30,31)
InChIKeyKICVMMVCKLAYTM-UHFFFAOYSA-N
XLogP2.39
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236900
2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237113
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237296
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237627
2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237995
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-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236875
2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90236305
2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237046
4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103182
2-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 71226905
2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90236988

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90238006) is 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is KICVMMVCKLAYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN9O/c23-15-5-2-6-16-18(15)21(33)32(13-4-1-3-12(9-13)10-24)17(29-16)7-8-28-20-14(11-25)19(26)30-22(27)31-20/h1-6,9H,7-8H2,(H5,26,27,28,30,31).
What are the key properties of 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 457.89 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90238006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).