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

C36H46F4N8O3S — CID 46204073

IUPACN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3F)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C36H46F4N8O3S/c1-23-4-7-26(32(18-23)46(2)52(3,50)51)20-41-33-29(36(38,39)40)21-42-35(45-33)44-31-13-8-25(19-30(31)37)34(49)43-27-9-11-28(12-10-27)48-16-14-47(15-17-48)22-24-5-6-24/h4,7-8,13,18-19,21,24,27-28H,5-6,9-12,14-17,20,22H2,1-3H3,(H,43,49)(H2,41,42,44,45)
InChIKeyZWDWXHBOJGRSIK-UHFFFAOYSA-N
MW746.88 g/mol
LogP5.76
Rot. Bonds12

About N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-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-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46204073) has the molecular formula C36H46F4N8O3S and a molecular weight of 746.88 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-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-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46204073
Molecular FormulaC36H46F4N8O3S
Molecular Weight746.88 g/mol
Exact Mass746.33
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3F)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C36H46F4N8O3S/c1-23-4-7-26(32(18-23)46(2)52(3,50)51)20-41-33-29(36(38,39)40)21-42-35(45-33)44-31-13-8-25(19-30(31)37)34(49)43-27-9-11-28(12-10-27)48-16-14-47(15-17-48)22-24-5-6-24/h4,7-8,13,18-19,21,24,27-28H,5-6,9-12,14-17,20,22H2,1-3H3,(H,43,49)(H2,41,42,44,45)
InChIKeyZWDWXHBOJGRSIK-UHFFFAOYSA-N
XLogP5.76
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.88
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-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-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46204073) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-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-fluoro-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-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3F)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZWDWXHBOJGRSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F4N8O3S/c1-23-4-7-26(32(18-23)46(2)52(3,50)51)20-41-33-29(36(38,39)40)21-42-35(45-33)44-31-13-8-25(19-30(31)37)34(49)43-27-9-11-28(12-10-27)48-16-14-47(15-17-48)22-24-5-6-24/h4,7-8,13,18-19,21,24,27-28H,5-6,9-12,14-17,20,22H2,1-3H3,(H,43,49)(H2,41,42,44,45).
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-fluoro-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-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 746.88 g/mol, XLogP of 5.76, 12 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-fluoro-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46204073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).