[2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol

C26H22ClN5O — CID 74222902

IUPAC[2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
SMILESCNc1c(-c2ccccc2)c(Cl)nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc12
InChIInChI=1S/C26H22ClN5O/c1-28-24-20-14-19(8-9-21(20)31-25(27)23(24)17-6-4-3-5-7-17)26(33,18-10-12-29-13-11-18)22-15-30-16-32(22)2/h3-16,33H,1-2H3,(H,28,31)
InChIKeyNMJXWKWIUBPQBN-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.01
Rot. Bonds5

About [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol

[2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol (PubChem CID 74222902) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol.

Molecular Properties

Compound Name[2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
PubChem CID74222902
Molecular FormulaC26H22ClN5O
Molecular Weight455.95 g/mol
Exact Mass455.15
IUPAC Name[2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
SMILESCNc1c(-c2ccccc2)c(Cl)nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc12
InChIInChI=1S/C26H22ClN5O/c1-28-24-20-14-19(8-9-21(20)31-25(27)23(24)17-6-4-3-5-7-17)26(33,18-10-12-29-13-11-18)22-15-30-16-32(22)2/h3-16,33H,1-2H3,(H,28,31)
InChIKeyNMJXWKWIUBPQBN-UHFFFAOYSA-N
XLogP5.01
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
The IUPAC name of [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol (CID 74222902) is [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol.
What is the SMILES notation for [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
The canonical SMILES for [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol is CNc1c(-c2ccccc2)c(Cl)nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc12.
What is the InChIKey of [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
The InChIKey is NMJXWKWIUBPQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-28-24-20-14-19(8-9-21(20)31-25(27)23(24)17-6-4-3-5-7-17)26(33,18-10-12-29-13-11-18)22-15-30-16-32(22)2/h3-16,33H,1-2H3,(H,28,31).
What are the key properties of [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
[2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol has a molecular weight of 455.95 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol is sourced from PubChem (CID 74222902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).