2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one

C21H20ClN7O3S — CID 118600613

IUPAC2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one
SMILESCc1nc(N)c(Cl)c(N[C@@H](C)c2nc3cccc(S(C)(=O)=O)c3c(=O)n2-c2cccnc2)n1
InChIInChI=1S/C21H20ClN7O3S/c1-11(25-19-17(22)18(23)26-12(2)27-19)20-28-14-7-4-8-15(33(3,31)32)16(14)21(30)29(20)13-6-5-9-24-10-13/h4-11H,1-3H3,(H3,23,25,26,27)/t11-/m0/s1
InChIKeySCPIOIKZDADEAT-NSHDSACASA-N
MW485.96 g/mol
LogP2.69
Rot. Bonds5

About 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one

2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one (PubChem CID 118600613) has the molecular formula C21H20ClN7O3S and a molecular weight of 485.96 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one
PubChem CID118600613
Molecular FormulaC21H20ClN7O3S
Molecular Weight485.96 g/mol
Exact Mass485.10
IUPAC Name2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one
SMILESCc1nc(N)c(Cl)c(N[C@@H](C)c2nc3cccc(S(C)(=O)=O)c3c(=O)n2-c2cccnc2)n1
InChIInChI=1S/C21H20ClN7O3S/c1-11(25-19-17(22)18(23)26-12(2)27-19)20-28-14-7-4-8-15(33(3,31)32)16(14)21(30)29(20)13-6-5-9-24-10-13/h4-11H,1-3H3,(H3,23,25,26,27)/t11-/m0/s1
InChIKeySCPIOIKZDADEAT-NSHDSACASA-N
XLogP2.69
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90234907
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103182
2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile
CID 118600577
5-chloro-2-[(1R)-1-hydroxyethyl]-3-pyridin-3-ylquinazolin-4-one
CID 155453969
5-chloro-2-(1-hydroxyethyl)-3-pyridin-3-ylquinazolin-4-one
CID 155453997
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-[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-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 71242394
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
2-[(1R)-1-[[2-amino-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494098

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one (CID 118600613) is 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one is Cc1nc(N)c(Cl)c(N[C@@H](C)c2nc3cccc(S(C)(=O)=O)c3c(=O)n2-c2cccnc2)n1.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one?
The InChIKey is SCPIOIKZDADEAT-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClN7O3S/c1-11(25-19-17(22)18(23)26-12(2)27-19)20-28-14-7-4-8-15(33(3,31)32)16(14)21(30)29(20)13-6-5-9-24-10-13/h4-11H,1-3H3,(H3,23,25,26,27)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one?
2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one has a molecular weight of 485.96 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one is sourced from PubChem (CID 118600613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).