N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine

C32H29N5S — CID 145252513

About N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine

N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine (PubChem CID 145252513) has the molecular formula C32H29N5S and a molecular weight of 515.69 g/mol. Its IUPAC name is N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine
• PubChem CID: 145252513
• Molecular Formula: C32H29N5S
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine
• SMILES: C=C(CC(C)C)Nc1cncc(-c2ccc3c(c2)=C(c2cc4c(-c5ccc(C(=C)C)s5)cncc4[nH]2)N=3)c1
• InChI: InChI=1S/C32H29N5S/c1-18(2)10-20(5)35-23-11-22(14-33-15-23)21-6-7-27-25(12-21)32(37-27)28-13-24-26(16-34-17-29(24)36-28)31-9-8-30(38-31)19(3)4/h6-9,11-18,35-36H,3,5,10H2,1-2,4H3
• InChIKey: DQMVIROTCCWSCX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine?

The IUPAC name of N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine (CID 145252513) is N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine.

What is the SMILES notation for N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine?

The canonical SMILES for N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine is C=C(CC(C)C)Nc1cncc(-c2ccc3c(c2)=C(c2cc4c(-c5ccc(C(=C)C)s5)cncc4[nH]2)N=3)c1.

What is the InChIKey of N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine?

The InChIKey is DQMVIROTCCWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5S/c1-18(2)10-20(5)35-23-11-22(14-33-15-23)21-6-7-27-25(12-21)32(37-27)28-13-24-26(16-34-17-29(24)36-28)31-9-8-30(38-31)19(3)4/h6-9,11-18,35-36H,3,5,10H2,1-2,4H3.

What are the key properties of N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine?

N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine has a molecular weight of 515.69 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine is sourced from PubChem (CID 145252513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).