N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide

C42H50N8O2 — CID 140928123

About N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide

N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide (PubChem CID 140928123) has the molecular formula C42H50N8O2 and a molecular weight of 698.92 g/mol. Its IUPAC name is N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 140928123
• Molecular Formula: C42H50N8O2
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.41
• IUPAC Name: N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide
• SMILES: CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(NC(=O)C6CCCCC6)ccn5)cc4)nc3NC3CCC(O)CC3)cc2)CC1
• InChI: InChI=1S/C42H50N8O2/c1-49-23-25-50(26-24-49)29-31-7-12-32(13-8-31)39-28-44-42(48-40(39)45-34-17-19-38(51)20-18-34)47-35-14-9-30(10-15-35)11-16-36-27-37(21-22-43-36)46-41(52)33-5-3-2-4-6-33/h7-10,12-15,21-22,27-28,33-34,38,51H,2-6,17-20,23-26,29H2,1H3,(H,43,46,52)(H2,44,45,47,48)
• InChIKey: NDXOCQHFZKBZPS-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 118.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide (CID 140928123) is N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide is CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(NC(=O)C6CCCCC6)ccn5)cc4)nc3NC3CCC(O)CC3)cc2)CC1.

What is the InChIKey of N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide?

The InChIKey is NDXOCQHFZKBZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N8O2/c1-49-23-25-50(26-24-49)29-31-7-12-32(13-8-31)39-28-44-42(48-40(39)45-34-17-19-38(51)20-18-34)47-35-14-9-30(10-15-35)11-16-36-27-37(21-22-43-36)46-41(52)33-5-3-2-4-6-33/h7-10,12-15,21-22,27-28,33-34,38,51H,2-6,17-20,23-26,29H2,1H3,(H,43,46,52)(H2,44,45,47,48).

What are the key properties of N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide?

N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide has a molecular weight of 698.92 g/mol, XLogP of 6.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 140928123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).