ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C61H64N16 — CID 145246029

About ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145246029) has the molecular formula C61H64N16 and a molecular weight of 1021.30 g/mol. Its IUPAC name is ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145246029
• Molecular Formula: C61H64N16
• Molecular Weight: 1021.30 g/mol
• Exact Mass: 1020.55
• IUPAC Name: ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)cncc5[nH]4)n[nH]c3cn2)c1)c1ccccc1.CC.c1ncc(-c2cc3c(-c4cc5c(N6CCCCC6)cncc5[nH]4)n[nH]c3cn2)cc1CN1CCCC1
• InChI: InChI=1S/C31H28N8.C28H30N8.C2H6/c1-20(21-8-4-2-5-9-21)35-23-12-22(15-32-16-23)26-14-25-29(18-34-26)37-38-31(25)27-13-24-28(36-27)17-33-19-30(24)39-10-6-3-7-11-39;1-2-8-36(9-3-1)27-17-30-15-25-21(27)11-24(32-25)28-22-12-23(31-16-26(22)33-34-28)20-10-19(13-29-14-20)18-35-6-4-5-7-35;1-2/h2,4-5,8-9,12-19,35-36H,1,3,6-7,10-11H2,(H,37,38);10-17,32H,1-9,18H2,(H,33,34);1-2H3
• InChIKey: KBKOXDKQVNROMJ-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 188.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.30
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 145246029) is ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is C=C(Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)cncc5[nH]4)n[nH]c3cn2)c1)c1ccccc1.CC.c1ncc(-c2cc3c(-c4cc5c(N6CCCCC6)cncc5[nH]4)n[nH]c3cn2)cc1CN1CCCC1.

What is the InChIKey of ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is KBKOXDKQVNROMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8.C28H30N8.C2H6/c1-20(21-8-4-2-5-9-21)35-23-12-22(15-32-16-23)26-14-25-29(18-34-26)37-38-31(25)27-13-24-28(36-27)17-33-19-30(24)39-10-6-3-7-11-39;1-2-8-36(9-3-1)27-17-30-15-25-21(27)11-24(32-25)28-22-12-23(31-16-26(22)33-34-28)20-10-19(13-29-14-20)18-35-6-4-5-7-35;1-2/h2,4-5,8-9,12-19,35-36H,1,3,6-7,10-11H2,(H,37,38);10-17,32H,1-9,18H2,(H,33,34);1-2H3.

What are the key properties of ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 1021.30 g/mol, XLogP of 12.81, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-(1-phenylethenyl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine;3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145246029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).