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

C28H29ClFN7O3 — CID 146235610

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

4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235610) has the molecular formula C28H29ClFN7O3 and a molecular weight of 566.04 g/mol. Its IUPAC name is 4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 146235610
• Molecular Formula: C28H29ClFN7O3
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.20
• IUPAC Name: 4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21
• InChI: InChI=1S/C28H29ClFN7O3/c1-14(2)17-7-5-6-15(3)24(17)37-26-18(12-20(30)23(33-26)22-19(29)8-9-21(31)32-22)25(34-27(37)38)36-11-10-35(28(39)40)13-16(36)4/h5-9,12,14,16H,10-11,13H2,1-4H3,(H2,31,32)(H,39,40)
• InChIKey: TUVHAWPQLDFCGA-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235610) is 4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21.

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

The InChIKey is TUVHAWPQLDFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O3/c1-14(2)17-7-5-6-15(3)24(17)37-26-18(12-20(30)23(33-26)22-19(29)8-9-21(31)32-22)25(34-27(37)38)36-11-10-35(28(39)40)13-16(36)4/h5-9,12,14,16H,10-11,13H2,1-4H3,(H2,31,32)(H,39,40).

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

4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 566.04 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).