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

C28H25N9O3S — CID 118494016

IUPACN-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cncc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H25N9O3S/c1-17(33-25-19(13-29)15-32-28(30)35-25)26-34-23-11-7-10-22(18-12-21(16-31-14-18)36(2)41(3,39)40)24(23)27(38)37(26)20-8-5-4-6-9-20/h4-12,14-17H,1-3H3,(H3,30,32,33,35)
InChIKeyNRCIJRYBNZMCHJ-UHFFFAOYSA-N
MW567.64 g/mol
LogP3.26
Rot. Bonds7

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

N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 118494016) has the molecular formula C28H25N9O3S and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide
PubChem CID118494016
Molecular FormulaC28H25N9O3S
Molecular Weight567.64 g/mol
Exact Mass567.18
IUPAC NameN-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cncc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H25N9O3S/c1-17(33-25-19(13-29)15-32-28(30)35-25)26-34-23-11-7-10-22(18-12-21(16-31-14-18)36(2)41(3,39)40)24(23)27(38)37(26)20-8-5-4-6-9-20/h4-12,14-17H,1-3H3,(H3,30,32,33,35)
InChIKeyNRCIJRYBNZMCHJ-UHFFFAOYSA-N
XLogP3.26
TPSA172.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide 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-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90290967
N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
CID 118493878
2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967
N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide
CID 78047127
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-[1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931
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-[[(1S)-1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71269930
2-amino-4-[1-[5-(6-methoxy-2-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051475

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide (CID 118494016) is N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide is CC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cncc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is NRCIJRYBNZMCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O3S/c1-17(33-25-19(13-29)15-32-28(30)35-25)26-34-23-11-7-10-22(18-12-21(16-31-14-18)36(2)41(3,39)40)24(23)27(38)37(26)20-8-5-4-6-9-20/h4-12,14-17H,1-3H3,(H3,30,32,33,35).
What are the key properties of N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide?
N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 567.64 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118494016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).