1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one

C25H29N5OS — CID 172571813

About 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one

1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one (PubChem CID 172571813) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one
• PubChem CID: 172571813
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2C=C(c3nc(Nc4ncc(C)s4)cc4c3ccn4CC(C)C)CC1CC2
• InChI: InChI=1S/C25H29N5OS/c1-5-23(31)30-18-6-7-19(30)11-17(10-18)24-20-8-9-29(14-15(2)3)21(20)12-22(27-24)28-25-26-13-16(4)32-25/h5,8-10,12-13,15,18-19H,1,6-7,11,14H2,2-4H3,(H,26,27,28)
• InChIKey: CNJWUMRNFOECIN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one (CID 172571813) is 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one is C=CC(=O)N1C2C=C(c3nc(Nc4ncc(C)s4)cc4c3ccn4CC(C)C)CC1CC2.

What is the InChIKey of 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The InChIKey is CNJWUMRNFOECIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-5-23(31)30-18-6-7-19(30)11-17(10-18)24-20-8-9-29(14-15(2)3)21(20)12-22(27-24)28-25-26-13-16(4)32-25/h5,8-10,12-13,15,18-19H,1,6-7,11,14H2,2-4H3,(H,26,27,28).

What are the key properties of 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one has a molecular weight of 447.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 172571813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).