N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C31H25N7 — CID 145250605

About N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 145250605) has the molecular formula C31H25N7 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 145250605
• Molecular Formula: C31H25N7
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.22
• IUPAC Name: N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: C1=CC(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)=CC1
• InChI: InChI=1S/C31H25N7/c1-2-6-20(7-3-1)15-32-16-21-12-23(18-33-17-21)24-13-27-29(37-38-31(27)35-19-24)28-14-26-25(22-8-4-5-9-22)10-11-34-30(26)36-28/h1-4,6-14,17-19,32H,5,15-16H2,(H,34,36)(H,35,37,38)
• InChIKey: KWLIDCWXYPABPM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 145250605) is N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is C1=CC(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)=CC1.

What is the InChIKey of N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The InChIKey is KWLIDCWXYPABPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7/c1-2-6-20(7-3-1)15-32-16-21-12-23(18-33-17-21)24-13-27-29(37-38-31(27)35-19-24)28-14-26-25(22-8-4-5-9-22)10-11-34-30(26)36-28/h1-4,6-14,17-19,32H,5,15-16H2,(H,34,36)(H,35,37,38).

What are the key properties of N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 495.59 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 145250605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).