2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

C31H26N8O2 — CID 118493648

IUPAC2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
SMILESCOc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4-c4ccncc4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H26N8O2/c1-19(36-28-24(18-35-31(32)38-28)20-11-14-33-15-12-20)29-37-25-10-6-9-23(21-13-16-34-26(17-21)41-2)27(25)30(40)39(29)22-7-4-3-5-8-22/h3-19H,1-2H3,(H3,32,35,36,38)
InChIKeySQFMYZMHEHRQRR-UHFFFAOYSA-N
MW542.60 g/mol
LogP5.06
Rot. Bonds7

About 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (PubChem CID 118493648) has the molecular formula C31H26N8O2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
PubChem CID118493648
Molecular FormulaC31H26N8O2
Molecular Weight542.60 g/mol
Exact Mass542.22
IUPAC Name2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
SMILESCOc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4-c4ccncc4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H26N8O2/c1-19(36-28-24(18-35-31(32)38-28)20-11-14-33-15-12-20)29-37-25-10-6-9-23(21-13-16-34-26(17-21)41-2)27(25)30(40)39(29)22-7-4-3-5-8-22/h3-19H,1-2H3,(H3,32,35,36,38)
InChIKeySQFMYZMHEHRQRR-UHFFFAOYSA-N
XLogP5.06
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808
2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
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-amino-4-[1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 118493738
2-amino-4-[[(1S)-1-[5-(4-methoxyphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493653
3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060360
2-amino-4-[1-[5-(6-methoxy-2-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051475
2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide
CID 144954583
5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one
CID 144954600
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-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71269930
2-[1-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (CID 118493648) is 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is COc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4-c4ccncc4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
The InChIKey is SQFMYZMHEHRQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O2/c1-19(36-28-24(18-35-31(32)38-28)20-11-14-33-15-12-20)29-37-25-10-6-9-23(21-13-16-34-26(17-21)41-2)27(25)30(40)39(29)22-7-4-3-5-8-22/h3-19H,1-2H3,(H3,32,35,36,38).
What are the key properties of 2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one has a molecular weight of 542.60 g/mol, XLogP of 5.06, 7 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-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 118493648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).