N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C38H50F3N7O4S — CID 58506278

About N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506278) has the molecular formula C38H50F3N7O4S and a molecular weight of 757.92 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58506278
• Molecular Formula: C38H50F3N7O4S
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.36
• IUPAC Name: N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C38H50F3N7O4S/c1-25-5-8-27(34(21-25)46(2)53(4,50)51)9-15-32-31(38(39,40)41)23-42-37(44-32)45-33-16-10-28(22-35(33)52-3)36(49)43-29-11-13-30(14-12-29)48-19-17-47(18-20-48)24-26-6-7-26/h5,8,10,16,21-23,26,29-30H,6-7,9,11-15,17-20,24H2,1-4H3,(H,43,49)(H,42,44,45)
• InChIKey: KFVWRUYJTQXMPL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506278) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is KFVWRUYJTQXMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3N7O4S/c1-25-5-8-27(34(21-25)46(2)53(4,50)51)9-15-32-31(38(39,40)41)23-42-37(44-32)45-33-16-10-28(22-35(33)52-3)36(49)43-29-11-13-30(14-12-29)48-19-17-47(18-20-48)24-26-6-7-26/h5,8,10,16,21-23,26,29-30H,6-7,9,11-15,17-20,24H2,1-4H3,(H,43,49)(H,42,44,45).

What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 757.92 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).