2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C31H29FN10O3 — CID 172957473

IUPAC2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(CC(/C(N)=N/O)c2nc3ccccc3[nH]2)cc1.N#CC1C(N)=Nc2nc(N)[nH]c(=O)c2C1c1ccc(F)cc1
InChIInChI=1S/C17H18N4O2.C14H11FN6O/c1-23-12-8-6-11(7-9-12)10-13(16(18)21-22)17-19-14-4-2-3-5-15(14)20-17;15-7-3-1-6(2-4-7)9-8(5-16)11(17)19-12-10(9)13(22)21-14(18)20-12/h2-9,13,22H,10H2,1H3,(H2,18,21)(H,19,20);1-4,8-9H,(H5,17,18,19,20,21,22)
InChIKeyCHTAREFABVVANO-UHFFFAOYSA-N
MW608.64 g/mol
LogP3.41
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile

2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 172957473) has the molecular formula C31H29FN10O3 and a molecular weight of 608.64 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID172957473
Molecular FormulaC31H29FN10O3
Molecular Weight608.64 g/mol
Exact Mass608.24
IUPAC Name2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(CC(/C(N)=N/O)c2nc3ccccc3[nH]2)cc1.N#CC1C(N)=Nc2nc(N)[nH]c(=O)c2C1c1ccc(F)cc1
InChIInChI=1S/C17H18N4O2.C14H11FN6O/c1-23-12-8-6-11(7-9-12)10-13(16(18)21-22)17-19-14-4-2-3-5-15(14)20-17;15-7-3-1-6(2-4-7)9-8(5-16)11(17)19-12-10(9)13(22)21-14(18)20-12/h2-9,13,22H,10H2,1H3,(H2,18,21)(H,19,20);1-4,8-9H,(H5,17,18,19,20,21,22)
InChIKeyCHTAREFABVVANO-UHFFFAOYSA-N
XLogP3.41
TPSA230.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 172957473) is 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile is COc1ccc(CC(/C(N)=N/O)c2nc3ccccc3[nH]2)cc1.N#CC1C(N)=Nc2nc(N)[nH]c(=O)c2C1c1ccc(F)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CHTAREFABVVANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2.C14H11FN6O/c1-23-12-8-6-11(7-9-12)10-13(16(18)21-22)17-19-14-4-2-3-5-15(14)20-17;15-7-3-1-6(2-4-7)9-8(5-16)11(17)19-12-10(9)13(22)21-14(18)20-12/h2-9,13,22H,10H2,1H3,(H2,18,21)(H,19,20);1-4,8-9H,(H5,17,18,19,20,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 608.64 g/mol, XLogP of 3.41, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N'-hydroxy-3-(4-methoxyphenyl)propanimidamide;2,7-diamino-5-(4-fluorophenyl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 172957473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).