2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine

C25H22ClN5O — CID 58820196

IUPAC2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine
SMILESCOCCCNc1ccc2nc(-c3cccc(Cl)c3)nc(-n3ccc4cnccc43)c2c1
InChIInChI=1S/C25H22ClN5O/c1-32-13-3-10-28-20-6-7-22-21(15-20)25(31-12-9-18-16-27-11-8-23(18)31)30-24(29-22)17-4-2-5-19(26)14-17/h2,4-9,11-12,14-16,28H,3,10,13H2,1H3
InChIKeyAQYRMPAOJXLREQ-UHFFFAOYSA-N
MW443.94 g/mol
LogP5.74
Rot. Bonds7

About 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine

2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine (PubChem CID 58820196) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine
PubChem CID58820196
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine
SMILESCOCCCNc1ccc2nc(-c3cccc(Cl)c3)nc(-n3ccc4cnccc43)c2c1
InChIInChI=1S/C25H22ClN5O/c1-32-13-3-10-28-20-6-7-22-21(15-20)25(31-12-9-18-16-27-11-8-23(18)31)30-24(29-22)17-4-2-5-19(26)14-17/h2,4-9,11-12,14-16,28H,3,10,13H2,1H3
InChIKeyAQYRMPAOJXLREQ-UHFFFAOYSA-N
XLogP5.74
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine (CID 58820196) is 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine is COCCCNc1ccc2nc(-c3cccc(Cl)c3)nc(-n3ccc4cnccc43)c2c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine?
The InChIKey is AQYRMPAOJXLREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-32-13-3-10-28-20-6-7-22-21(15-20)25(31-12-9-18-16-27-11-8-23(18)31)30-24(29-22)17-4-2-5-19(26)14-17/h2,4-9,11-12,14-16,28H,3,10,13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine?
2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine has a molecular weight of 443.94 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(3-methoxypropyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine is sourced from PubChem (CID 58820196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).