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

C29H30F2N6O2 — CID 11948074

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

3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 11948074) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 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-propan-2-ylbenzamide.

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-propan-2-ylbenzamide
• PubChem CID: 11948074
• Molecular Formula: C29H30F2N6O2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCC(N)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C29H30F2N6O2/c1-16(2)33-28(39)18-8-7-17(3)21(15-18)25-20-9-10-24(38)37(26-22(30)5-4-6-23(26)31)27(20)35-29(34-25)36-13-11-19(32)12-14-36/h4-10,15-16,19H,11-14,32H2,1-3H3,(H,33,39)
• InChIKey: QKYCKBYNQAABCR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-propan-2-ylbenzamide?

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-propan-2-ylbenzamide (CID 11948074) is 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

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-propan-2-ylbenzamide?

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-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)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-propan-2-ylbenzamide?

The InChIKey is QKYCKBYNQAABCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-16(2)33-28(39)18-8-7-17(3)21(15-18)25-20-9-10-24(38)37(26-22(30)5-4-6-23(26)31)27(20)35-29(34-25)36-13-11-19(32)12-14-36/h4-10,15-16,19H,11-14,32H2,1-3H3,(H,33,39).

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-propan-2-ylbenzamide?

3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 532.60 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-propan-2-ylbenzamide is sourced from PubChem (CID 11948074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).