N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide

C27H23N9O3S — CID 118493878

IUPACN-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
SMILESC[C@@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccnc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23N9O3S/c1-16(32-24-18(14-28)15-31-27(29)34-24)25-33-21-10-6-9-20(17-11-12-30-22(13-17)35-40(2,38)39)23(21)26(37)36(25)19-7-4-3-5-8-19/h3-13,15-16H,1-2H3,(H,30,35)(H3,29,31,32,34)/t16-/m1/s1
InChIKeyXPVFKDSPMCQVJJ-MRXNPFEDSA-N
MW553.61 g/mol
LogP3.24
Rot. Bonds7

About N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide

N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide (PubChem CID 118493878) has the molecular formula C27H23N9O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
PubChem CID118493878
Molecular FormulaC27H23N9O3S
Molecular Weight553.61 g/mol
Exact Mass553.16
IUPAC NameN-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
SMILESC[C@@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccnc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23N9O3S/c1-16(32-24-18(14-28)15-31-27(29)34-24)25-33-21-10-6-9-20(17-11-12-30-22(13-17)35-40(2,38)39)23(21)26(37)36(25)19-7-4-3-5-8-19/h3-13,15-16H,1-2H3,(H,30,35)(H3,29,31,32,34)/t16-/m1/s1
InChIKeyXPVFKDSPMCQVJJ-MRXNPFEDSA-N
XLogP3.24
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[1-[5-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493678
2-amino-4-[1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931
2-amino-4-[[(1S)-1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71269930
2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967
N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide
CID 118494016
2-amino-4-[[(1S)-1-[5-(4-methoxyphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493653
2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71274094
2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494147
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-(6-methoxy-2-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051475
2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494025

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide (CID 118493878) is N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide is C[C@@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccnc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide?
The InChIKey is XPVFKDSPMCQVJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23N9O3S/c1-16(32-24-18(14-28)15-31-27(29)34-24)25-33-21-10-6-9-20(17-11-12-30-22(13-17)35-40(2,38)39)23(21)26(37)36(25)19-7-4-3-5-8-19/h3-13,15-16H,1-2H3,(H,30,35)(H3,29,31,32,34)/t16-/m1/s1.
What are the key properties of N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide?
N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide has a molecular weight of 553.61 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 118493878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).