6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol

C27H22ClN5O2 — CID 91239078

IUPAC6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol
SMILESC#Cc1cccc(C2=CC(O)N(C)c3cnc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)n1
InChIInChI=1S/C27H22ClN5O2/c1-4-19-6-5-7-22(31-19)20-13-26(34)33(3)23-14-30-24(12-21(20)23)27(35,25-15-29-16-32(25)2)17-8-10-18(28)11-9-17/h1,5-16,26,34-35H,2-3H3
InChIKeyJXAKCLREFGDRAB-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.33
Rot. Bonds4

About 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol

6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol (PubChem CID 91239078) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol
PubChem CID91239078
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol
SMILESC#Cc1cccc(C2=CC(O)N(C)c3cnc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)n1
InChIInChI=1S/C27H22ClN5O2/c1-4-19-6-5-7-22(31-19)20-13-26(34)33(3)23-14-30-24(12-21(20)23)27(35,25-15-29-16-32(25)2)17-8-10-18(28)11-9-17/h1,5-16,26,34-35H,2-3H3
InChIKeyJXAKCLREFGDRAB-UHFFFAOYSA-N
XLogP3.33
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol?
The IUPAC name of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol (CID 91239078) is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol.
What is the SMILES notation for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol?
The canonical SMILES for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol is C#Cc1cccc(C2=CC(O)N(C)c3cnc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)n1.
What is the InChIKey of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol?
The InChIKey is JXAKCLREFGDRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-4-19-6-5-7-22(31-19)20-13-26(34)33(3)23-14-30-24(12-21(20)23)27(35,25-15-29-16-32(25)2)17-8-10-18(28)11-9-17/h1,5-16,26,34-35H,2-3H3.
What are the key properties of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol?
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol has a molecular weight of 483.96 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-2H-1,7-naphthyridin-2-ol is sourced from PubChem (CID 91239078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).