N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C53H57F6N15O4 — CID 130425798

About N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 130425798) has the molecular formula C53H57F6N15O4 and a molecular weight of 1082.13 g/mol. Its IUPAC name is N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 130425798
• Molecular Formula: C53H57F6N15O4
• Molecular Weight: 1082.13 g/mol
• Exact Mass: 1081.46
• IUPAC Name: N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCN(CCCc3ncc(NC(=O)c4cccc(C(F)(F)F)c4)cc3-c3cc(N4CCOCC4)nc(N4CCNCC4)n3)CC2)n1
• InChI: InChI=1S/C53H57F6N15O4/c1-34-40(28-38(32-62-34)64-49(76)36-7-8-61-45(27-36)53(57,58)59)43-30-46(71-18-22-77-23-19-71)69-51(66-43)74-16-14-70(15-17-74)11-3-6-42-41(29-39(33-63-42)65-48(75)35-4-2-5-37(26-35)52(54,55)56)44-31-47(72-20-24-78-25-21-72)68-50(67-44)73-12-9-60-10-13-73/h2,4-5,7-8,26-33,60H,3,6,9-25H2,1H3,(H,64,76)(H,65,75)
• InChIKey: WWWYXDCAHLJFHW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 195.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 130425798) is N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCN(CCCc3ncc(NC(=O)c4cccc(C(F)(F)F)c4)cc3-c3cc(N4CCOCC4)nc(N4CCNCC4)n3)CC2)n1.

What is the InChIKey of N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is WWWYXDCAHLJFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F6N15O4/c1-34-40(28-38(32-62-34)64-49(76)36-7-8-61-45(27-36)53(57,58)59)43-30-46(71-18-22-77-23-19-71)69-51(66-43)74-16-14-70(15-17-74)11-3-6-42-41(29-39(33-63-42)65-48(75)35-4-2-5-37(26-35)52(54,55)56)44-31-47(72-20-24-78-25-21-72)68-50(67-44)73-12-9-60-10-13-73/h2,4-5,7-8,26-33,60H,3,6,9-25H2,1H3,(H,64,76)(H,65,75).

What are the key properties of N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1082.13 g/mol, XLogP of 6.47, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]propyl]piperazin-1-yl]pyrimidin-4-yl]-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 130425798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).