[1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid

C31H32F2N6O4 — CID 67512742

About [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid

[1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid (PubChem CID 67512742) has the molecular formula C31H32F2N6O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid
• PubChem CID: 67512742
• Molecular Formula: C31H32F2N6O4
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid
• SMILES: Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCC(N(C)C(=O)O)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C31H32F2N6O4/c1-17(2)34-29(41)19-9-8-18(3)22(16-19)26-21-10-11-25(40)39(27-23(32)6-5-7-24(27)33)28(21)36-30(35-26)38-14-12-20(13-15-38)37(4)31(42)43/h5-11,16-17,20H,12-15H2,1-4H3,(H,34,41)(H,42,43)
• InChIKey: ZNZWLQMOUOBSTG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid?

The IUPAC name of [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid (CID 67512742) is [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid?

The canonical SMILES for [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCC(N(C)C(=O)O)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid?

The InChIKey is ZNZWLQMOUOBSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O4/c1-17(2)34-29(41)19-9-8-18(3)22(16-19)26-21-10-11-25(40)39(27-23(32)6-5-7-24(27)33)28(21)36-30(35-26)38-14-12-20(13-15-38)37(4)31(42)43/h5-11,16-17,20H,12-15H2,1-4H3,(H,34,41)(H,42,43).

What are the key properties of [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid?

[1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 590.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 67512742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).