N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide

C102H121Cl6N23O3 — CID 123453168

About N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide

N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide (PubChem CID 123453168) has the molecular formula C102H121Cl6N23O3 and a molecular weight of 1929.97 g/mol. Its IUPAC name is N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide
• PubChem CID: 123453168
• Molecular Formula: C102H121Cl6N23O3
• Molecular Weight: 1929.97 g/mol
• Exact Mass: 1925.82
• IUPAC Name: N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)CCOCCn1c(C2CCN(C3CCC(Nc4nccc(-c5c(-c6ccc(Cl)c(Cl)c6)nc(C6CCNCC6)n5CCC5CCN(C(=O)C=C)CC5)n4)CC3)CC2C#Cc2nccc(N3CCC(Cn4c(C5CCNCC5)nc(-c5ccc(Cl)c(Cl)c5)c4-c4ccnc(NC5CCCCC5)n4)CC3)n2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
• InChI: InChI=1S/C102H121Cl6N23O3/c1-4-89(132)125(3)56-58-134-59-57-130-95(85-33-47-112-100(119-85)115-73-12-8-6-9-13-73)92(70-17-25-79(104)82(107)61-70)124-99(130)77-41-54-128(76-22-20-75(21-23-76)117-102-114-46-32-84(118-102)94-91(69-16-24-78(103)81(106)60-69)122-97(67-28-42-109-43-29-67)129(94)55-40-65-36-52-127(53-37-65)90(133)5-2)64-72(77)19-27-87-111-49-35-88(121-87)126-50-38-66(39-51-126)63-131-96(86-34-48-113-101(120-86)116-74-14-10-7-11-15-74)93(71-18-26-80(105)83(108)62-71)123-98(131)68-30-44-110-45-31-68/h4-5,16-18,24-26,32-35,46-49,60-62,65-68,72-77,109-110H,1-2,6-15,20-23,28-31,36-45,50-59,63-64H2,3H3,(H,112,115,119)(H,113,116,120)(H,114,117,118)
• InChIKey: CJAYIWHPNYTBAT-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 273.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.97
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide?

The IUPAC name of N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide (CID 123453168) is N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCOCCn1c(C2CCN(C3CCC(Nc4nccc(-c5c(-c6ccc(Cl)c(Cl)c6)nc(C6CCNCC6)n5CCC5CCN(C(=O)C=C)CC5)n4)CC3)CC2C#Cc2nccc(N3CCC(Cn4c(C5CCNCC5)nc(-c5ccc(Cl)c(Cl)c5)c4-c4ccnc(NC5CCCCC5)n4)CC3)n2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1.

What is the InChIKey of N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide?

The InChIKey is CJAYIWHPNYTBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H121Cl6N23O3/c1-4-89(132)125(3)56-58-134-59-57-130-95(85-33-47-112-100(119-85)115-73-12-8-6-9-13-73)92(70-17-25-79(104)82(107)61-70)124-99(130)77-41-54-128(76-22-20-75(21-23-76)117-102-114-46-32-84(118-102)94-91(69-16-24-78(103)81(106)60-69)122-97(67-28-42-109-43-29-67)129(94)55-40-65-36-52-127(53-37-65)90(133)5-2)64-72(77)19-27-87-111-49-35-88(121-87)126-50-38-66(39-51-126)63-131-96(86-34-48-113-101(120-86)116-74-14-10-7-11-15-74)93(71-18-26-80(105)83(108)62-71)123-98(131)68-30-44-110-45-31-68/h4-5,16-18,24-26,32-35,46-49,60-62,65-68,72-77,109-110H,1-2,6-15,20-23,28-31,36-45,50-59,63-64H2,3H3,(H,112,115,119)(H,113,116,120)(H,114,117,118).

What are the key properties of N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide?

N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide has a molecular weight of 1929.97 g/mol, XLogP of 20.05, 30 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[3-[2-[4-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]ethynyl]-1-[4-[[4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]imidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]piperidin-4-yl]-4-(3,4-dichlorophenyl)imidazol-1-yl]ethoxy]ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 123453168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).