N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide

C27H27N5O2 — CID 122421633

About N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide

N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 122421633) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
• PubChem CID: 122421633
• Molecular Formula: C27H27N5O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.22
• IUPAC Name: N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CN2CCCC2)cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)c1
• InChI: InChI=1S/C27H27N5O2/c1-3-25(33)31-22-11-18(17-32-8-4-5-9-32)10-20(12-22)21-13-23-24(16-30-27(23)29-15-21)19-6-7-28-26(14-19)34-2/h3,6-7,10-16H,1,4-5,8-9,17H2,2H3,(H,29,30)(H,31,33)
• InChIKey: LZNFOBKOXOSBNY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (CID 122421633) is N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCCC2)cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)c1.

What is the InChIKey of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?

The InChIKey is LZNFOBKOXOSBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-3-25(33)31-22-11-18(17-32-8-4-5-9-32)10-20(12-22)21-13-23-24(16-30-27(23)29-15-21)19-6-7-28-26(14-19)34-2/h3,6-7,10-16H,1,4-5,8-9,17H2,2H3,(H,29,30)(H,31,33).

What are the key properties of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?

N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 453.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).