6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine

C27H31N5 — CID 86292430

IUPAC6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCCCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H31N5/c1-32-17-13-21(14-18-32)25-19-23-22(12-16-29-27(23)31-25)24-10-5-11-26(30-24)28-15-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-12,16,19,21H,6,9,13-15,17-18H2,1H3,(H,28,30)(H,29,31)
InChIKeyGQNURJDUNFQWGU-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.48
Rot. Bonds7

About 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine

6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine (PubChem CID 86292430) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine
PubChem CID86292430
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC Name6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCCCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H31N5/c1-32-17-13-21(14-18-32)25-19-23-22(12-16-29-27(23)31-25)24-10-5-11-26(30-24)28-15-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-12,16,19,21H,6,9,13-15,17-18H2,1H3,(H,28,30)(H,29,31)
InChIKeyGQNURJDUNFQWGU-UHFFFAOYSA-N
XLogP5.48
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The IUPAC name of 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine (CID 86292430) is 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine.
What is the SMILES notation for 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The canonical SMILES for 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine is CN1CCC(c2cc3c(-c4cccc(NCCCc5ccccc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The InChIKey is GQNURJDUNFQWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1-32-17-13-21(14-18-32)25-19-23-22(12-16-29-27(23)31-25)24-10-5-11-26(30-24)28-15-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-12,16,19,21H,6,9,13-15,17-18H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine has a molecular weight of 425.58 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine is sourced from PubChem (CID 86292430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).