3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide

C₂₅H₂₈F₂N₆OS — CID 175749887

About 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 175749887) has the molecular formula C₂₅H₂₈F₂N₆OS and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 175749887
• Molecular Formula: C₂₅H₂₈F₂N₆OS
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(C)(C)N1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(C#N)ccc4c3N)cc2F)CC1
• InChI: InChI=1S/C25H28F2N6OS/c1-25(2,3)33-10-8-32(9-11-33)20-13-18(26)15(12-19(20)27)6-7-30-23(34)22-21(29)17-5-4-16(14-28)31-24(17)35-22/h4-5,12-13H,6-11,29H2,1-3H3,(H,30,34)
• InChIKey: VTINDSPVECQWHT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 98.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide (CID 175749887) is 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide is CC(C)(C)N1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(C#N)ccc4c3N)cc2F)CC1.

What is the InChIKey of 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VTINDSPVECQWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6OS/c1-25(2,3)33-10-8-32(9-11-33)20-13-18(26)15(12-19(20)27)6-7-30-23(34)22-21(29)17-5-4-16(14-28)31-24(17)35-22/h4-5,12-13H,6-11,29H2,1-3H3,(H,30,34).

What are the key properties of 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 175749887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175749887 — identifiers, structure, computed properties (public domain)

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