6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

C27H19ClN6 — CID 3942276

IUPAC6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
SMILESCc1nn(-c2ccccc2)c2nc(Cl)c(C3Nc4ccccc4-c4nc5ccccc5n43)cc12
InChIInChI=1S/C27H19ClN6/c1-16-19-15-20(24(28)31-27(19)34(32-16)17-9-3-2-4-10-17)26-29-21-12-6-5-11-18(21)25-30-22-13-7-8-14-23(22)33(25)26/h2-15,26,29H,1H3
InChIKeyKBEPRFARHKIRHO-UHFFFAOYSA-N
MW462.94 g/mol
LogP6.37
Rot. Bonds2

About 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (PubChem CID 3942276) has the molecular formula C27H19ClN6 and a molecular weight of 462.94 g/mol. Its IUPAC name is 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.

Molecular Properties

Compound Name6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
PubChem CID3942276
Molecular FormulaC27H19ClN6
Molecular Weight462.94 g/mol
Exact Mass462.14
IUPAC Name6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
SMILESCc1nn(-c2ccccc2)c2nc(Cl)c(C3Nc4ccccc4-c4nc5ccccc5n43)cc12
InChIInChI=1S/C27H19ClN6/c1-16-19-15-20(24(28)31-27(19)34(32-16)17-9-3-2-4-10-17)26-29-21-12-6-5-11-18(21)25-30-22-13-7-8-14-23(22)33(25)26/h2-15,26,29H,1H3
InChIKeyKBEPRFARHKIRHO-UHFFFAOYSA-N
XLogP6.37
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 56.37
H-Bond Donors ≤ 51
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 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The IUPAC name of 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (CID 3942276) is 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.
What is the SMILES notation for 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The canonical SMILES for 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is Cc1nn(-c2ccccc2)c2nc(Cl)c(C3Nc4ccccc4-c4nc5ccccc5n43)cc12.
What is the InChIKey of 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The InChIKey is KBEPRFARHKIRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN6/c1-16-19-15-20(24(28)31-27(19)34(32-16)17-9-3-2-4-10-17)26-29-21-12-6-5-11-18(21)25-30-22-13-7-8-14-23(22)33(25)26/h2-15,26,29H,1H3.
What are the key properties of 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline has a molecular weight of 462.94 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 3942276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).