3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C29H25F2N7O2S — CID 11948127

About 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 11948127) has the molecular formula C29H25F2N7O2S and a molecular weight of 573.63 g/mol. Its IUPAC name is 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 11948127
• Molecular Formula: C29H25F2N7O2S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.18
• IUPAC Name: 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(N2CCC(N)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C29H25F2N7O2S/c1-16-5-6-17(27(40)36-29-33-11-14-41-29)15-20(16)24-19-7-8-23(39)38(25-21(30)3-2-4-22(25)31)26(19)35-28(34-24)37-12-9-18(32)10-13-37/h2-8,11,14-15,18H,9-10,12-13,32H2,1H3,(H,33,36,40)
• InChIKey: BLXISWXWQFXRDP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 11948127) is 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(N2CCC(N)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is BLXISWXWQFXRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2S/c1-16-5-6-17(27(40)36-29-33-11-14-41-29)15-20(16)24-19-7-8-23(39)38(25-21(30)3-2-4-22(25)31)26(19)35-28(34-24)37-12-9-18(32)10-13-37/h2-8,11,14-15,18H,9-10,12-13,32H2,1H3,(H,33,36,40).

What are the key properties of 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 573.63 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11948127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).