N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

C29H37F3N6O3S — CID 46205351

IUPACN-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(CNC2CCCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H37F3N6O3S/c1-19-10-12-21(25(14-19)38(2)42(4,39)40)17-34-27-23(29(30,31)32)18-35-28(37-27)36-24-13-11-20(15-26(24)41-3)16-33-22-8-6-5-7-9-22/h10-15,18,22,33H,5-9,16-17H2,1-4H3,(H2,34,35,36,37)
InChIKeyXZZOKLZFPMZALX-UHFFFAOYSA-N
MW606.72 g/mol
LogP5.99
Rot. Bonds11

About N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 46205351) has the molecular formula C29H37F3N6O3S and a molecular weight of 606.72 g/mol. Its IUPAC name is N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID46205351
Molecular FormulaC29H37F3N6O3S
Molecular Weight606.72 g/mol
Exact Mass606.26
IUPAC NameN-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(CNC2CCCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H37F3N6O3S/c1-19-10-12-21(25(14-19)38(2)42(4,39)40)17-34-27-23(29(30,31)32)18-35-28(37-27)36-24-13-11-20(15-26(24)41-3)16-33-22-8-6-5-7-9-22/h10-15,18,22,33H,5-9,16-17H2,1-4H3,(H2,34,35,36,37)
InChIKeyXZZOKLZFPMZALX-UHFFFAOYSA-N
XLogP5.99
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 46205351) is N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(CNC2CCCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is XZZOKLZFPMZALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O3S/c1-19-10-12-21(25(14-19)38(2)42(4,39)40)17-34-27-23(29(30,31)32)18-35-28(37-27)36-24-13-11-20(15-26(24)41-3)16-33-22-8-6-5-7-9-22/h10-15,18,22,33H,5-9,16-17H2,1-4H3,(H2,34,35,36,37).
What are the key properties of N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 606.72 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46205351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).