N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide

C27H24ClN7O3S — CID 118494096

IUPACN-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESC[C@@H](Nc1nc(N)ncc1-c1ccc(NS(C)(=O)=O)cc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H24ClN7O3S/c1-16(25-32-22-10-6-9-21(28)23(22)26(36)35(25)19-7-4-3-5-8-19)31-24-20(15-30-27(29)33-24)17-11-13-18(14-12-17)34-39(2,37)38/h3-16,34H,1-2H3,(H3,29,30,31,33)/t16-/m1/s1
InChIKeyJTIDEOOFCMOSIH-MRXNPFEDSA-N
MW562.06 g/mol
LogP4.62
Rot. Bonds7

About N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide

N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 118494096) has the molecular formula C27H24ClN7O3S and a molecular weight of 562.06 g/mol. Its IUPAC name is N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID118494096
Molecular FormulaC27H24ClN7O3S
Molecular Weight562.06 g/mol
Exact Mass561.13
IUPAC NameN-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESC[C@@H](Nc1nc(N)ncc1-c1ccc(NS(C)(=O)=O)cc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H24ClN7O3S/c1-16(25-32-22-10-6-9-21(28)23(22)26(36)35(25)19-7-4-3-5-8-19)31-24-20(15-30-27(29)33-24)17-11-13-18(14-12-17)34-39(2,37)38/h3-16,34H,1-2H3,(H3,29,30,31,33)/t16-/m1/s1
InChIKeyJTIDEOOFCMOSIH-MRXNPFEDSA-N
XLogP4.62
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.06
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide
CID 118493669
2-[(1R)-1-[[2-amino-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494098
2-[(1S)-1-[[2-amino-5-(furan-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494066
2-[1-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970
3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 118493858
2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493737
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
CID 118493650
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493678
5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
CID 118493870

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 118494096) is N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide is C[C@@H](Nc1nc(N)ncc1-c1ccc(NS(C)(=O)=O)cc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is JTIDEOOFCMOSIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24ClN7O3S/c1-16(25-32-22-10-6-9-21(28)23(22)26(36)35(25)19-7-4-3-5-8-19)31-24-20(15-30-27(29)33-24)17-11-13-18(14-12-17)34-39(2,37)38/h3-16,34H,1-2H3,(H3,29,30,31,33)/t16-/m1/s1.
What are the key properties of N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide?
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 562.06 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118494096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).