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

C22H18F2N8O3S — CID 90235305

IUPAC2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C22H18F2N8O3S/c1-10(28-19-11(9-25)18(26)30-22(27)31-19)20-29-14-7-4-8-15(36(2,34)35)16(14)21(33)32(20)17-12(23)5-3-6-13(17)24/h3-8,10H,1-2H3,(H5,26,27,28,30,31)
InChIKeyRJSYICJJDPGSCR-UHFFFAOYSA-N
MW512.50 g/mol
LogP2.07
Rot. Bonds5

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

2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90235305) has the molecular formula C22H18F2N8O3S and a molecular weight of 512.50 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90235305
Molecular FormulaC22H18F2N8O3S
Molecular Weight512.50 g/mol
Exact Mass512.12
IUPAC Name2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C22H18F2N8O3S/c1-10(28-19-11(9-25)18(26)30-22(27)31-19)20-29-14-7-4-8-15(36(2,34)35)16(14)21(33)32(20)17-12(23)5-3-6-13(17)24/h3-8,10H,1-2H3,(H5,26,27,28,30,31)
InChIKeyRJSYICJJDPGSCR-UHFFFAOYSA-N
XLogP2.07
TPSA182.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 52.07
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-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90234907
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-[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-[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-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
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-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118677658
2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 90254073
2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(5,5-difluorocyclohexa-1,3-dien-1-yl)-4-oxoquinazoline-5-carboxamide
CID 135236439
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90235305) is 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is RJSYICJJDPGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O3S/c1-10(28-19-11(9-25)18(26)30-22(27)31-19)20-29-14-7-4-8-15(36(2,34)35)16(14)21(33)32(20)17-12(23)5-3-6-13(17)24/h3-8,10H,1-2H3,(H5,26,27,28,30,31).
What are the key properties of 2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 512.50 g/mol, XLogP of 2.07, 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-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90235305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).