3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

C29H35N7O2S — CID 153311088

About 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311088) has the molecular formula C29H35N7O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 153311088
• Molecular Formula: C29H35N7O2S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.26
• IUPAC Name: 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C5CCOCC5)c4)c3)sc2n1
• InChI: InChI=1S/C29H35N7O2S/c1-19-2-4-23-26(30)27(39-29(23)34-19)28(37)32-9-6-20-3-5-25(35-12-10-31-11-13-35)24(16-20)21-17-33-36(18-21)22-7-14-38-15-8-22/h2-5,16-18,22,31H,6-15,30H2,1H3,(H,32,37)
• InChIKey: OFSKUEOYMGTDAU-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 110.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 153311088) is 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C5CCOCC5)c4)c3)sc2n1.

What is the InChIKey of 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is OFSKUEOYMGTDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2S/c1-19-2-4-23-26(30)27(39-29(23)34-19)28(37)32-9-6-20-3-5-25(35-12-10-31-11-13-35)24(16-20)21-17-33-36(18-21)22-7-14-38-15-8-22/h2-5,16-18,22,31H,6-15,30H2,1H3,(H,32,37).

What are the key properties of 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-N-[2-[3-[1-(oxan-4-yl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).