2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid

C31H30ClFN6O5 — CID 175788582

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

2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid (PubChem CID 175788582) has the molecular formula C31H30ClFN6O5 and a molecular weight of 621.07 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid
• PubChem CID: 175788582
• Molecular Formula: C31H30ClFN6O5
• Molecular Weight: 621.07 g/mol
• Exact Mass: 620.20
• IUPAC Name: 2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3(C(=O)O)CO3)CC2C)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C31H30ClFN6O5/c1-16(2)23-25(17(3)9-10-34-23)39-27-20(13-21(32)24(35-27)19-7-5-6-8-22(19)33)26(36-30(39)43)38-12-11-37(14-18(38)4)28(40)31(15-44-31)29(41)42/h5-10,13,16,18H,11-12,14-15H2,1-4H3,(H,41,42)
• InChIKey: CQFOGRYKJNUQSM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 134.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.07
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid (CID 175788582) is 2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid.

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

The canonical SMILES for 2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3(C(=O)O)CO3)CC2C)c2cc(Cl)c(-c3ccccc3F)nc21.

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

The InChIKey is CQFOGRYKJNUQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O5/c1-16(2)23-25(17(3)9-10-34-23)39-27-20(13-21(32)24(35-27)19-7-5-6-8-22(19)33)26(36-30(39)43)38-12-11-37(14-18(38)4)28(40)31(15-44-31)29(41)42/h5-10,13,16,18H,11-12,14-15H2,1-4H3,(H,41,42).

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

2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid has a molecular weight of 621.07 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 175788582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).