N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide

C53H78N8O4 — CID 169275148

About N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide

N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 169275148) has the molecular formula C53H78N8O4 and a molecular weight of 891.26 g/mol. Its IUPAC name is N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide
• PubChem CID: 169275148
• Molecular Formula: C53H78N8O4
• Molecular Weight: 891.26 g/mol
• Exact Mass: 890.61
• IUPAC Name: N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide
• SMILES: COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C4CC4)CC3)c2n1
• InChI: InChI=1S/C53H78N8O4/c1-37-27-49(63)61(43-17-15-42(16-18-43)56-51(64)41-13-14-41)50-45(37)36-55-52(58-50)57-46-20-19-44(31-47(46)65-2)60-25-23-59(24-26-60)22-12-10-8-6-4-3-5-7-9-11-21-54-48(62)35-53-32-38-28-39(33-53)30-40(29-38)34-53/h19-20,27,31,36,38-43H,3-18,21-26,28-30,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58)
• InChIKey: MYJOUBJGQBRCDD-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 133.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.26
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide (CID 169275148) is N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide is COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C4CC4)CC3)c2n1.

What is the InChIKey of N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide?

The InChIKey is MYJOUBJGQBRCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N8O4/c1-37-27-49(63)61(43-17-15-42(16-18-43)56-51(64)41-13-14-41)50-45(37)36-55-52(58-50)57-46-20-19-44(31-47(46)65-2)60-25-23-59(24-26-60)22-12-10-8-6-4-3-5-7-9-11-21-54-48(62)35-53-32-38-28-39(33-53)30-40(29-38)34-53/h19-20,27,31,36,38-43H,3-18,21-26,28-30,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58).

What are the key properties of N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide?

N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 891.26 g/mol, XLogP of 9.61, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 169275148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).