2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide

C29H28N8O3 — CID 144954583

IUPAC2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide
SMILESCc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C29H28N8O3/c1-17-15-19(11-12-31-17)21-9-6-10-23-24(21)28(40)37(20-7-4-3-5-8-20)26(35-23)18(2)34-25-22(16-33-29(30)36-25)27(39)32-13-14-38/h3-12,15-16,18,38H,13-14H2,1-2H3,(H,32,39)(H3,30,33,34,36)
InChIKeyVBJPVOLQNBPDCQ-UHFFFAOYSA-N
MW536.60 g/mol
LogP3.02
Rot. Bonds8

About 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide

2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide (PubChem CID 144954583) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide
PubChem CID144954583
Molecular FormulaC29H28N8O3
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Name2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide
SMILESCc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C29H28N8O3/c1-17-15-19(11-12-31-17)21-9-6-10-23-24(21)28(40)37(20-7-4-3-5-8-20)26(35-23)18(2)34-25-22(16-33-29(30)36-25)27(39)32-13-14-38/h3-12,15-16,18,38H,13-14H2,1-2H3,(H,32,39)(H3,30,33,34,36)
InChIKeyVBJPVOLQNBPDCQ-UHFFFAOYSA-N
XLogP3.02
TPSA160.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 118493648
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-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 123876105
2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 118493471
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
4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile
CID 90291011
N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
CID 118493878
2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide (CID 144954583) is 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide is Cc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide?
The InChIKey is VBJPVOLQNBPDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-17-15-19(11-12-31-17)21-9-6-10-23-24(21)28(40)37(20-7-4-3-5-8-20)26(35-23)18(2)34-25-22(16-33-29(30)36-25)27(39)32-13-14-38/h3-12,15-16,18,38H,13-14H2,1-2H3,(H,32,39)(H3,30,33,34,36).
What are the key properties of 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide?
2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 144954583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).