2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one

C30H22N6O — CID 90253701

IUPAC2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one
SMILESC#Cc1cccc2nc(C(C)Nc3ncnc(N)c3C#Cc3ccccc3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C30H22N6O/c1-3-22-13-10-16-25-26(22)30(37)36(23-14-8-5-9-15-23)29(35-25)20(2)34-28-24(27(31)32-19-33-28)18-17-21-11-6-4-7-12-21/h1,4-16,19-20H,2H3,(H3,31,32,33,34)
InChIKeyYSVNRCOOHBQYDI-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.31
Rot. Bonds4

About 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one

2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one (PubChem CID 90253701) has the molecular formula C30H22N6O and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one
PubChem CID90253701
Molecular FormulaC30H22N6O
Molecular Weight482.55 g/mol
Exact Mass482.19
IUPAC Name2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one
SMILESC#Cc1cccc2nc(C(C)Nc3ncnc(N)c3C#Cc3ccccc3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C30H22N6O/c1-3-22-13-10-16-25-26(22)30(37)36(23-14-8-5-9-15-23)29(35-25)20(2)34-28-24(27(31)32-19-33-28)18-17-21-11-6-4-7-12-21/h1,4-16,19-20H,2H3,(H3,31,32,33,34)
InChIKeyYSVNRCOOHBQYDI-UHFFFAOYSA-N
XLogP4.31
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one 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-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
2-[1-[[6-amino-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232754
2-[1-[[5-[2-(6-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232629
2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one
CID 90232557
2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232962
2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one
CID 139327872
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one
CID 90232572
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one
CID 139327870
2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one
CID 90232949
2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90236305
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 102593962

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one (CID 90253701) is 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one is C#Cc1cccc2nc(C(C)Nc3ncnc(N)c3C#Cc3ccccc3)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one?
The InChIKey is YSVNRCOOHBQYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6O/c1-3-22-13-10-16-25-26(22)30(37)36(23-14-8-5-9-15-23)29(35-25)20(2)34-28-24(27(31)32-19-33-28)18-17-21-11-6-4-7-12-21/h1,4-16,19-20H,2H3,(H3,31,32,33,34).
What are the key properties of 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one?
2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one has a molecular weight of 482.55 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 90253701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).