methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide

C28H40F3N7O2 — CID 159245738

About methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide

methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide (PubChem CID 159245738) has the molecular formula C28H40F3N7O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
• PubChem CID: 159245738
• Molecular Formula: C28H40F3N7O2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.32
• IUPAC Name: methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
• SMILES: C.CC(C)C(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H36F3N7O2.CH4/c1-17(2)24(38)34-22-7-5-4-6-21(22)33-23-20(27(28,29)30)16-31-26(35-23)32-19-10-8-18(9-11-19)25(39)37-14-12-36(3)13-15-37;/h8-11,16-17,21-22H,4-7,12-15H2,1-3H3,(H,34,38)(H2,31,32,33,35);1H4/t21-,22+;/m1./s1
• InChIKey: KUQUHRGEVAXZSU-NSLUPJTDSA-N
• XLogP: 4.76
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?

The IUPAC name of methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide (CID 159245738) is methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide.

What is the SMILES notation for methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?

The canonical SMILES for methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide is C.CC(C)C(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?

The InChIKey is KUQUHRGEVAXZSU-NSLUPJTDSA-N. The full InChI is InChI=1S/C27H36F3N7O2.CH4/c1-17(2)24(38)34-22-7-5-4-6-21(22)33-23-20(27(28,29)30)16-31-26(35-23)32-19-10-8-18(9-11-19)25(39)37-14-12-36(3)13-15-37;/h8-11,16-17,21-22H,4-7,12-15H2,1-3H3,(H,34,38)(H2,31,32,33,35);1H4/t21-,22+;/m1./s1.

What are the key properties of methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?

methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide has a molecular weight of 563.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 159245738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).