3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine

C24H17N7S — CID 145247198

About 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine

3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145247198) has the molecular formula C24H17N7S and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145247198
• Molecular Formula: C24H17N7S
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.13
• IUPAC Name: 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C(C)c1ccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)cc23)s1
• InChI: InChI=1S/C24H17N7S/c1-13(2)21-3-4-22(32-21)18-10-25-11-20-16(18)6-19(29-20)23-17-5-14(9-28-24(17)31-30-23)15-7-26-12-27-8-15/h3-12,29H,1H2,2H3,(H,28,30,31)
• InChIKey: RRFLSRUSULXEPC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine (CID 145247198) is 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine is C=C(C)c1ccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)cc23)s1.

What is the InChIKey of 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is RRFLSRUSULXEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7S/c1-13(2)21-3-4-22(32-21)18-10-25-11-20-16(18)6-19(29-20)23-17-5-14(9-28-24(17)31-30-23)15-7-26-12-27-8-15/h3-12,29H,1H2,2H3,(H,28,30,31).

What are the key properties of 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 435.52 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145247198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).