1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

C31H29N7OS — CID 137111043

About 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137111043) has the molecular formula C31H29N7OS and a molecular weight of 547.69 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137111043
• Molecular Formula: C31H29N7OS
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H29N7OS/c1-18(39)28-6-7-29(40-28)22-8-9-34-31-23(22)11-26(36-31)30-24-12-25(35-17-27(24)37-38-30)21-10-20(15-33-16-21)14-32-13-19-4-2-3-5-19/h6-12,15-17,19,32H,2-5,13-14H2,1H3,(H,34,36)(H,37,38)
• InChIKey: XIVFRYXVBFAGFH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137111043) is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is XIVFRYXVBFAGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7OS/c1-18(39)28-6-7-29(40-28)22-8-9-34-31-23(22)11-26(36-31)30-24-12-25(35-17-27(24)37-38-30)21-10-20(15-33-16-21)14-32-13-19-4-2-3-5-19/h6-12,15-17,19,32H,2-5,13-14H2,1H3,(H,34,36)(H,37,38).

What are the key properties of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 547.69 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137111043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).