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

C38H45FN10O5 — CID 178071236

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

2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid (PubChem CID 178071236) has the molecular formula C38H45FN10O5 and a molecular weight of 740.84 g/mol. Its IUPAC name is 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid
• PubChem CID: 178071236
• Molecular Formula: C38H45FN10O5
• Molecular Weight: 740.84 g/mol
• Exact Mass: 740.36
• IUPAC Name: 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)N(C)C5CCC(Nc6nc(F)ccc6C(=O)O)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C38H45FN10O5/c1-22-29-20-41-38(45-35(29)49(25-6-4-5-7-25)36(52)33(22)23(2)50)44-31-13-10-27(19-40-31)48-16-14-47(15-17-48)21-32(51)46(3)26-9-8-24(18-26)42-34-28(37(53)54)11-12-30(39)43-34/h10-13,19-20,24-26H,4-9,14-18,21H2,1-3H3,(H,42,43)(H,53,54)(H,40,41,44,45)
• InChIKey: CEWOWEWXWHTERH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 178.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.84
LogP ≤ 5	4.40
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-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid?

The IUPAC name of 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid (CID 178071236) is 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)N(C)C5CCC(Nc6nc(F)ccc6C(=O)O)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is CEWOWEWXWHTERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN10O5/c1-22-29-20-41-38(45-35(29)49(25-6-4-5-7-25)36(52)33(22)23(2)50)44-31-13-10-27(19-40-31)48-16-14-47(15-17-48)21-32(51)46(3)26-9-8-24(18-26)42-34-28(37(53)54)11-12-30(39)43-34/h10-13,19-20,24-26H,4-9,14-18,21H2,1-3H3,(H,42,43)(H,53,54)(H,40,41,44,45).

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

2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid has a molecular weight of 740.84 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 178071236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).