4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C30H30FN7O3 — CID 175271178

About 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175271178) has the molecular formula C30H30FN7O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175271178
• Molecular Formula: C30H30FN7O3
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.24
• IUPAC Name: 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: Cc1cccc(-c2nc3c(cc2C#N)c(N2CCN(C(=O)O)CC2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1F
• InChI: InChI=1S/C30H30FN7O3/c1-16(2)24-26(18(4)9-10-33-24)38-28-22(13-20(14-32)25(34-28)21-8-6-7-17(3)23(21)31)27(35-29(38)39)37-12-11-36(30(40)41)15-19(37)5/h6-10,13,16,19H,11-12,15H2,1-5H3,(H,40,41)
• InChIKey: RDYHCBRIASMUDB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175271178) is 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is Cc1cccc(-c2nc3c(cc2C#N)c(N2CCN(C(=O)O)CC2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1F.

What is the InChIKey of 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is RDYHCBRIASMUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3/c1-16(2)24-26(18(4)9-10-33-24)38-28-22(13-20(14-32)25(34-28)21-8-6-7-17(3)23(21)31)27(35-29(38)39)37-12-11-36(30(40)41)15-19(37)5/h6-10,13,16,19H,11-12,15H2,1-5H3,(H,40,41).

What are the key properties of 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 555.61 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175271178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).