2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one

C29H24N8O — CID 71242394

IUPAC2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
SMILESCc1ncc(-c2cccc3nc([C@H](C)Nc4nc(C)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C29H24N8O/c1-17(33-27-26-24(13-8-14-30-26)34-19(3)35-27)28-36-23-12-7-11-22(20-15-31-18(2)32-16-20)25(23)29(38)37(28)21-9-5-4-6-10-21/h4-17H,1-3H3,(H,33,34,35)/t17-/m0/s1
InChIKeyNMQJWEVQFBHBKR-KRWDZBQOSA-N
MW500.57 g/mol
LogP4.97
Rot. Bonds5

About 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one

2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one (PubChem CID 71242394) has the molecular formula C29H24N8O and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
PubChem CID71242394
Molecular FormulaC29H24N8O
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Name2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
SMILESCc1ncc(-c2cccc3nc([C@H](C)Nc4nc(C)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C29H24N8O/c1-17(33-27-26-24(13-8-14-30-26)34-19(3)35-27)28-36-23-12-7-11-22(20-15-31-18(2)32-16-20)25(23)29(38)37(28)21-9-5-4-6-10-21/h4-17H,1-3H3,(H,33,34,35)/t17-/m0/s1
InChIKeyNMQJWEVQFBHBKR-KRWDZBQOSA-N
XLogP4.97
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
2-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 144954610
2-[1-[(5-fluoroquinazolin-4-yl)amino]ethyl]-3-phenyl-5-pyrimidin-5-ylquinazolin-4-one
CID 155191467
2-amino-4-[1-[3-(3-fluorophenyl)-5-(2-methylpyrimidin-5-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493957
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 118493648
2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 78043105
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-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one (CID 71242394) is 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one is Cc1ncc(-c2cccc3nc([C@H](C)Nc4nc(C)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one?
The InChIKey is NMQJWEVQFBHBKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H24N8O/c1-17(33-27-26-24(13-8-14-30-26)34-19(3)35-27)28-36-23-12-7-11-22(20-15-31-18(2)32-16-20)25(23)29(38)37(28)21-9-5-4-6-10-21/h4-17H,1-3H3,(H,33,34,35)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one?
2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one has a molecular weight of 500.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 71242394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).