2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C31H34ClFN6O3 — CID 175011404

About 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175011404) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175011404
• Molecular Formula: C31H34ClFN6O3
• Molecular Weight: 593.10 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)C(C(C)(C)C)C2C)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C31H34ClFN6O3/c1-7-23-25(17(2)12-13-34-23)39-28-20(16-21(32)24(35-28)19-10-8-9-11-22(19)33)27(36-29(39)40)37-14-15-38(30(41)42)26(18(37)3)31(4,5)6/h8-13,16,18,26H,7,14-15H2,1-6H3,(H,41,42)
• InChIKey: RZGDCDNGJVYMBY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.10
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175011404) is 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)C(C(C)(C)C)C2C)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is RZGDCDNGJVYMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-7-23-25(17(2)12-13-34-23)39-28-20(16-21(32)24(35-28)19-10-8-9-11-22(19)33)27(36-29(39)40)37-14-15-38(30(41)42)26(18(37)3)31(4,5)6/h8-13,16,18,26H,7,14-15H2,1-6H3,(H,41,42).

What are the key properties of 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 593.10 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175011404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).