ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide

C41H45FN8O3 — CID 143720108

About ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide

ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide (PubChem CID 143720108) has the molecular formula C41H45FN8O3 and a molecular weight of 716.86 g/mol. Its IUPAC name is ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide
• PubChem CID: 143720108
• Molecular Formula: C41H45FN8O3
• Molecular Weight: 716.86 g/mol
• Exact Mass: 716.36
• IUPAC Name: ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide
• SMILES: CC.CC1CN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(NC(=O)c6nc7ccccc7[nH]6)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CCN1
• InChI: InChI=1S/C39H39FN8O3.C2H6/c1-24-22-46(18-17-41-24)23-25-9-11-26(12-10-25)27-5-4-6-31(19-27)47-36-32(20-28(40)21-42-36)38(50)48(39(47)51)30-15-13-29(14-16-30)43-37(49)35-44-33-7-2-3-8-34(33)45-35;1-2/h2-12,19-21,24,29-30,41H,13-18,22-23H2,1H3,(H,43,49)(H,44,45);1-2H3
• InChIKey: UNHGCKZUDVABQM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 129.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.86
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide?

The IUPAC name of ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide (CID 143720108) is ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide?

The canonical SMILES for ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide is CC.CC1CN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(NC(=O)c6nc7ccccc7[nH]6)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CCN1.

What is the InChIKey of ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide?

The InChIKey is UNHGCKZUDVABQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN8O3.C2H6/c1-24-22-46(18-17-41-24)23-25-9-11-26(12-10-25)27-5-4-6-31(19-27)47-36-32(20-28(40)21-42-36)38(50)48(39(47)51)30-15-13-29(14-16-30)43-37(49)35-44-33-7-2-3-8-34(33)45-35;1-2/h2-12,19-21,24,29-30,41H,13-18,22-23H2,1H3,(H,43,49)(H,44,45);1-2H3.

What are the key properties of ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide?

ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 716.86 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 143720108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).