2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

C22H20N8O3S — CID 90234907

IUPAC2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20N8O3S/c1-12(26-19-14(11-23)18(24)28-22(25)29-19)20-27-15-9-6-10-16(34(2,32)33)17(15)21(31)30(20)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H5,24,25,26,28,29)
InChIKeyKWJIRTSDOUGOBS-UHFFFAOYSA-N
MW476.52 g/mol
LogP1.79
Rot. Bonds5

About 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90234907) has the molecular formula C22H20N8O3S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID90234907
Molecular FormulaC22H20N8O3S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC Name2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20N8O3S/c1-12(26-19-14(11-23)18(24)28-22(25)29-19)20-27-15-9-6-10-16(34(2,32)33)17(15)21(31)30(20)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H5,24,25,26,28,29)
InChIKeyKWJIRTSDOUGOBS-UHFFFAOYSA-N
XLogP1.79
TPSA182.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2,4-diamino-6-[[(1S)-1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235765
2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235305
2,4-diamino-6-[1-[3-[3-(difluoromethyl)phenyl]-5-(methyl-methylidene-oxo-λ6-sulfanyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123504746
2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118677658
2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118677996
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-[[(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-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118677555
2,4-diamino-6-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235683
2,4-diamino-6-[[(1S)-1-[3-[3-(2,2-difluoroethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 135236429
2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118677731
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (CID 90234907) is 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is KWJIRTSDOUGOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3S/c1-12(26-19-14(11-23)18(24)28-22(25)29-19)20-27-15-9-6-10-16(34(2,32)33)17(15)21(31)30(20)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H5,24,25,26,28,29).
What are the key properties of 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 476.52 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90234907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).