2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

C30H29N7O — CID 90273167

IUPAC2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1nc(N)nc(NCCCc2nc3cccc(C)c3c(=O)n2-c2ccccc2)c1/C=C/c1ccncc1
InChIInChI=1S/C30H29N7O/c1-20-8-6-11-25-27(20)29(38)37(23-9-4-3-5-10-23)26(35-25)12-7-17-33-28-24(21(2)34-30(31)36-28)14-13-22-15-18-32-19-16-22/h3-6,8-11,13-16,18-19H,7,12,17H2,1-2H3,(H3,31,33,34,36)/b14-13+
InChIKeyWIOPCZLCVRQNEB-BUHFOSPRSA-N
MW503.61 g/mol
LogP4.98
Rot. Bonds8

About 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 90273167) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID90273167
Molecular FormulaC30H29N7O
Molecular Weight503.61 g/mol
Exact Mass503.24
IUPAC Name2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1nc(N)nc(NCCCc2nc3cccc(C)c3c(=O)n2-c2ccccc2)c1/C=C/c1ccncc1
InChIInChI=1S/C30H29N7O/c1-20-8-6-11-25-27(20)29(38)37(23-9-4-3-5-10-23)26(35-25)12-7-17-33-28-24(21(2)34-30(31)36-28)14-13-22-15-18-32-19-16-22/h3-6,8-11,13-16,18-19H,7,12,17H2,1-2H3,(H3,31,33,34,36)/b14-13+
InChIKeyWIOPCZLCVRQNEB-BUHFOSPRSA-N
XLogP4.98
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[2-amino-4-methyl-6-[3-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-propan-2-ylprop-2-enamide
CID 90272927
2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 76902521
2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123614015
2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123946838
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide
CID 123224189
2-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 71226905
(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
CID 76900810
2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 144663576
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90237391
2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide
CID 142506241
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one
CID 11847695

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (CID 90273167) is 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is Cc1nc(N)nc(NCCCc2nc3cccc(C)c3c(=O)n2-c2ccccc2)c1/C=C/c1ccncc1.
What is the InChIKey of 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is WIOPCZLCVRQNEB-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H29N7O/c1-20-8-6-11-25-27(20)29(38)37(23-9-4-3-5-10-23)26(35-25)12-7-17-33-28-24(21(2)34-30(31)36-28)14-13-22-15-18-32-19-16-22/h3-6,8-11,13-16,18-19H,7,12,17H2,1-2H3,(H3,31,33,34,36)/b14-13+.
What are the key properties of 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 503.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 90273167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).