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

C26H32N8O6S — CID 176718487

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

2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid (PubChem CID 176718487) has the molecular formula C26H32N8O6S and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid
• PubChem CID: 176718487
• Molecular Formula: C26H32N8O6S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(S(=O)(=O)NCC(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C26H32N8O6S/c1-16-20-14-28-26(31-24(20)34(18-5-3-4-6-18)25(38)23(16)17(2)35)30-21-8-7-19(13-27-21)32-9-11-33(12-10-32)41(39,40)29-15-22(36)37/h7-8,13-14,18,29H,3-6,9-12,15H2,1-2H3,(H,36,37)(H,27,28,30,31)
• InChIKey: AUODLFZEXFIAEN-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 179.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid?

The IUPAC name of 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid (CID 176718487) is 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid.

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

The canonical SMILES for 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(S(=O)(=O)NCC(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is AUODLFZEXFIAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O6S/c1-16-20-14-28-26(31-24(20)34(18-5-3-4-6-18)25(38)23(16)17(2)35)30-21-8-7-19(13-27-21)32-9-11-33(12-10-32)41(39,40)29-15-22(36)37/h7-8,13-14,18,29H,3-6,9-12,15H2,1-2H3,(H,36,37)(H,27,28,30,31).

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

2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid has a molecular weight of 584.66 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylamino]acetic acid is sourced from PubChem (CID 176718487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).