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

C39H52F3N7O4S — CID 58506262

IUPACN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C39H52F3N7O4S/c1-25-6-9-28(35(20-25)47(3)54(5,51)52)10-15-33-32(39(40,41)42)23-43-38(45-33)46-34-21-26(2)31(22-36(34)53-4)37(50)44-29-11-13-30(14-12-29)49-18-16-48(17-19-49)24-27-7-8-27/h6,9,20-23,27,29-30H,7-8,10-19,24H2,1-5H3,(H,44,50)(H,43,45,46)
InChIKeyFSNVBSDZZJQOEI-UHFFFAOYSA-N
MW771.95 g/mol
LogP6.11
Rot. Bonds13

About N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-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]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506262) has the molecular formula C39H52F3N7O4S and a molecular weight of 771.95 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58506262
Molecular FormulaC39H52F3N7O4S
Molecular Weight771.95 g/mol
Exact Mass771.38
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C39H52F3N7O4S/c1-25-6-9-28(35(20-25)47(3)54(5,51)52)10-15-33-32(39(40,41)42)23-43-38(45-33)46-34-21-26(2)31(22-36(34)53-4)37(50)44-29-11-13-30(14-12-29)49-18-16-48(17-19-49)24-27-7-8-27/h6,9,20-23,27,29-30H,7-8,10-19,24H2,1-5H3,(H,44,50)(H,43,45,46)
InChIKeyFSNVBSDZZJQOEI-UHFFFAOYSA-N
XLogP6.11
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.95
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314188
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76317748
(5-Methoxy-2-methyl-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 71451846
N-[5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310529
N-[2-methyl-5-[(2-piperidin-1-ylethylamino)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76332291
4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127041807
4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141761045
US10450297, Example 49
CID 57584470
US10450297, Example 48
CID 57584759
4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 145955982
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 46208739

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-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]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506262) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-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]-5-methoxy-2-methyl-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]-5-methoxy-2-methyl-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)c(C)cc1Nc1ncc(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]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FSNVBSDZZJQOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F3N7O4S/c1-25-6-9-28(35(20-25)47(3)54(5,51)52)10-15-33-32(39(40,41)42)23-43-38(45-33)46-34-21-26(2)31(22-36(34)53-4)37(50)44-29-11-13-30(14-12-29)49-18-16-48(17-19-49)24-27-7-8-27/h6,9,20-23,27,29-30H,7-8,10-19,24H2,1-5H3,(H,44,50)(H,43,45,46).
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methyl-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]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 771.95 g/mol, XLogP of 6.11, 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]-5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).