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

C29H28F2N6O2 — CID 11947899

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

3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 11947899) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide
• PubChem CID: 11947899
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1-c1nc(N2CCC(N)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C29H28F2N6O2/c1-16-5-6-17(28(39)33-19-7-8-19)15-21(16)25-20-9-10-24(38)37(26-22(30)3-2-4-23(26)31)27(20)35-29(34-25)36-13-11-18(32)12-14-36/h2-6,9-10,15,18-19H,7-8,11-14,32H2,1H3,(H,33,39)
• InChIKey: PBIHFNUKYKVDFH-UHFFFAOYSA-N
• XLogP: 3.85
• 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	530.58
LogP ≤ 5	3.85
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]-N-cyclopropyl-4-methylbenzamide?

The IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide (CID 11947899) is 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide.

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

The canonical SMILES for 3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)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]-N-cyclopropyl-4-methylbenzamide?

The InChIKey is PBIHFNUKYKVDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-16-5-6-17(28(39)33-19-7-8-19)15-21(16)25-20-9-10-24(38)37(26-22(30)3-2-4-23(26)31)27(20)35-29(34-25)36-13-11-18(32)12-14-36/h2-6,9-10,15,18-19H,7-8,11-14,32H2,1H3,(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]-N-cyclopropyl-4-methylbenzamide?

3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 530.58 g/mol, XLogP of 3.85, 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]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 11947899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).