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

C38H51F3N8O3S — CID 46202118

IUPACN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C38H51F3N8O3S/c1-5-27-21-28(36(50)44-30-11-13-31(14-12-30)49-18-16-48(17-19-49)24-26-7-8-26)10-15-33(27)45-37-43-23-32(38(39,40)41)35(46-37)42-22-29-9-6-25(2)20-34(29)47(3)53(4,51)52/h6,9-10,15,20-21,23,26,30-31H,5,7-8,11-14,16-19,22,24H2,1-4H3,(H,44,50)(H2,42,43,45,46)
InChIKeyHGBASCMFVBSJQV-UHFFFAOYSA-N
MW756.94 g/mol
LogP6.19
Rot. Bonds13

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

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46202118) has the molecular formula C38H51F3N8O3S and a molecular weight of 756.94 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46202118
Molecular FormulaC38H51F3N8O3S
Molecular Weight756.94 g/mol
Exact Mass756.38
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C38H51F3N8O3S/c1-5-27-21-28(36(50)44-30-11-13-31(14-12-30)49-18-16-48(17-19-49)24-26-7-8-26)10-15-33(27)45-37-43-23-32(38(39,40)41)35(46-37)42-22-29-9-6-25(2)20-34(29)47(3)53(4,51)52/h6,9-10,15,20-21,23,26,30-31H,5,7-8,11-14,16-19,22,24H2,1-4H3,(H,44,50)(H2,42,43,45,46)
InChIKeyHGBASCMFVBSJQV-UHFFFAOYSA-N
XLogP6.19
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46202118) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is HGBASCMFVBSJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51F3N8O3S/c1-5-27-21-28(36(50)44-30-11-13-31(14-12-30)49-18-16-48(17-19-49)24-26-7-8-26)10-15-33(27)45-37-43-23-32(38(39,40)41)35(46-37)42-22-29-9-6-25(2)20-34(29)47(3)53(4,51)52/h6,9-10,15,20-21,23,26,30-31H,5,7-8,11-14,16-19,22,24H2,1-4H3,(H,44,50)(H2,42,43,45,46).
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 756.94 g/mol, XLogP of 6.19, 13 rotatable bonds, 3 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-ethyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).