2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one

C28H27N9O2 — CID 118493471

IUPAC2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
SMILESCC(Nc1nc(N)ncc1C(=O)N1CCC1)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H27N9O2/c1-17(32-24-21(15-30-28(29)34-24)26(38)36-12-7-13-36)25-33-22-11-6-10-20(18-14-31-35(2)16-18)23(22)27(39)37(25)19-8-4-3-5-9-19/h3-6,8-11,14-17H,7,12-13H2,1-2H3,(H3,29,30,32,34)
InChIKeyWUAXNUGZOAYVHD-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.18
Rot. Bonds6

About 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one

2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one (PubChem CID 118493471) has the molecular formula C28H27N9O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
PubChem CID118493471
Molecular FormulaC28H27N9O2
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
SMILESCC(Nc1nc(N)ncc1C(=O)N1CCC1)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H27N9O2/c1-17(32-24-21(15-30-28(29)34-24)26(38)36-12-7-13-36)25-33-22-11-6-10-20(18-14-31-35(2)16-18)23(22)27(39)37(25)19-8-4-3-5-9-19/h3-6,8-11,14-17H,7,12-13H2,1-2H3,(H3,29,30,32,34)
InChIKeyWUAXNUGZOAYVHD-UHFFFAOYSA-N
XLogP3.18
TPSA136.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(1R)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 118494011
2-[1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 144954726
2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060140
2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 123876105
2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide
CID 144954583
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
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493925
2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one (CID 118493471) is 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one is CC(Nc1nc(N)ncc1C(=O)N1CCC1)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one?
The InChIKey is WUAXNUGZOAYVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O2/c1-17(32-24-21(15-30-28(29)34-24)26(38)36-12-7-13-36)25-33-22-11-6-10-20(18-14-31-35(2)16-18)23(22)27(39)37(25)19-8-4-3-5-9-19/h3-6,8-11,14-17H,7,12-13H2,1-2H3,(H3,29,30,32,34).
What are the key properties of 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one?
2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one has a molecular weight of 521.59 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 118493471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).