3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C29H31N7S — CID 145248434

About 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145248434) has the molecular formula C29H31N7S and a molecular weight of 509.68 g/mol. Its IUPAC name is 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145248434
• Molecular Formula: C29H31N7S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C/C(=C\SC(C)C)c1nccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCCC6)c5)cc34)cc12
• InChI: InChI=1S/C29H31N7S/c1-18(2)37-17-19(3)27-23-12-26(33-25(23)6-7-31-27)28-24-11-22(15-32-29(24)35-34-28)21-10-20(13-30-14-21)16-36-8-4-5-9-36/h6-7,10-15,17-18,33H,4-5,8-9,16H2,1-3H3,(H,32,34,35)/b19-17+
• InChIKey: WATYROBZMHHLOM-HTXNQAPBSA-N
• XLogP: 6.66
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 145248434) is 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is C/C(=C\SC(C)C)c1nccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCCC6)c5)cc34)cc12.

What is the InChIKey of 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is WATYROBZMHHLOM-HTXNQAPBSA-N. The full InChI is InChI=1S/C29H31N7S/c1-18(2)37-17-19(3)27-23-12-26(33-25(23)6-7-31-27)28-24-11-22(15-32-29(24)35-34-28)21-10-20(13-30-14-21)16-36-8-4-5-9-36/h6-7,10-15,17-18,33H,4-5,8-9,16H2,1-3H3,(H,32,34,35)/b19-17+.

What are the key properties of 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 509.68 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145248434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).