2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid

C35H38FN9O6 — CID 178071235

About 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid

2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid (PubChem CID 178071235) has the molecular formula C35H38FN9O6 and a molecular weight of 699.74 g/mol. Its IUPAC name is 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
• PubChem CID: 178071235
• Molecular Formula: C35H38FN9O6
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.29
• IUPAC Name: 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)OC5CC(Nc6nc(F)ccc6C(=O)O)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C35H38FN9O6/c1-19-26-18-38-34(42-31(26)45(22-5-3-4-6-22)32(47)29(19)20(2)46)41-28-10-7-23(17-37-28)43-11-13-44(14-12-43)35(50)51-24-15-21(16-24)39-30-25(33(48)49)8-9-27(36)40-30/h7-10,17-18,21-22,24H,3-6,11-16H2,1-2H3,(H,39,40)(H,48,49)(H,37,38,41,42)
• InChIKey: FXJYHMNUQCUXSR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 184.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?

The IUPAC name of 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid (CID 178071235) is 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)OC5CC(Nc6nc(F)ccc6C(=O)O)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?

The InChIKey is FXJYHMNUQCUXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN9O6/c1-19-26-18-38-34(42-31(26)45(22-5-3-4-6-22)32(47)29(19)20(2)46)41-28-10-7-23(17-37-28)43-11-13-44(14-12-43)35(50)51-24-15-21(16-24)39-30-25(33(48)49)8-9-27(36)40-30/h7-10,17-18,21-22,24H,3-6,11-16H2,1-2H3,(H,39,40)(H,48,49)(H,37,38,41,42).

What are the key properties of 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?

2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid has a molecular weight of 699.74 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 178071235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).