2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide

C48H58FN13O4 — CID 178071107

About 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide

2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide (PubChem CID 178071107) has the molecular formula C48H58FN13O4 and a molecular weight of 900.08 g/mol. Its IUPAC name is 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide
• PubChem CID: 178071107
• Molecular Formula: C48H58FN13O4
• Molecular Weight: 900.08 g/mol
• Exact Mass: 899.47
• IUPAC Name: 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NC5CC6(C5)CC(Nc5nc(F)ccc5C(=O)Nc5cn(C)c(C7CCCC7)n5)C6)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C48H58FN13O4/c1-28-36-25-51-47(58-44(36)62(33-10-6-7-11-33)46(66)41(28)29(2)63)57-38-15-12-34(24-50-38)61-18-16-60(17-19-61)27-40(64)52-31-20-48(21-31)22-32(23-48)53-42-35(13-14-37(49)54-42)45(65)56-39-26-59(3)43(55-39)30-8-4-5-9-30/h12-15,24-26,30-33H,4-11,16-23,27H2,1-3H3,(H,52,64)(H,53,54)(H,56,65)(H,50,51,57,58)
• InChIKey: PAUZTSUPXVLYAA-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 197.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.08
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide?

The IUPAC name of 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide (CID 178071107) is 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide.

What is the SMILES notation for 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide?

The canonical SMILES for 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NC5CC6(C5)CC(Nc5nc(F)ccc5C(=O)Nc5cn(C)c(C7CCCC7)n5)C6)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide?

The InChIKey is PAUZTSUPXVLYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58FN13O4/c1-28-36-25-51-47(58-44(36)62(33-10-6-7-11-33)46(66)41(28)29(2)63)57-38-15-12-34(24-50-38)61-18-16-60(17-19-61)27-40(64)52-31-20-48(21-31)22-32(23-48)53-42-35(13-14-37(49)54-42)45(65)56-39-26-59(3)43(55-39)30-8-4-5-9-30/h12-15,24-26,30-33H,4-11,16-23,27H2,1-3H3,(H,52,64)(H,53,54)(H,56,65)(H,50,51,57,58).

What are the key properties of 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide?

2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide has a molecular weight of 900.08 g/mol, XLogP of 6.40, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 178071107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).