N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

C26H33F3N6O3S — CID 46203740

IUPACN-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(CNC(C)C)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H33F3N6O3S/c1-16(2)30-13-18-8-10-21(23(12-18)38-5)33-25-32-15-20(26(27,28)29)24(34-25)31-14-19-9-7-17(3)11-22(19)35(4)39(6,36)37/h7-12,15-16,30H,13-14H2,1-6H3,(H2,31,32,33,34)
InChIKeyDAFNXQUEUJWDBM-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.06
Rot. Bonds11

About N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 46203740) has the molecular formula C26H33F3N6O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID46203740
Molecular FormulaC26H33F3N6O3S
Molecular Weight566.65 g/mol
Exact Mass566.23
IUPAC NameN-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(CNC(C)C)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H33F3N6O3S/c1-16(2)30-13-18-8-10-21(23(12-18)38-5)33-25-32-15-20(26(27,28)29)24(34-25)31-14-19-9-7-17(3)11-22(19)35(4)39(6,36)37/h7-12,15-16,30H,13-14H2,1-6H3,(H2,31,32,33,34)
InChIKeyDAFNXQUEUJWDBM-UHFFFAOYSA-N
XLogP5.06
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46205351
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46206682
N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 70668273
2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890475
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
CID 46202781
N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162587288
N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 70668247
N-[2-[[[2-[4-[2-[(3'S)-3'-fluoro-1'-methylspiro[bicyclo[1.1.0]butane-2,4'-piperidine]-1-yl]acetyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 146930049
N-[2-[[[2-[4-[4-(3-fluoro-1-methylpiperidin-4-yl)-3-methylbut-2-enoyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 90750242
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[1-(2-methylpropyl)piperidin-4-yl]benzamide
CID 143993305
3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993205
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 46203740) is N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(CNC(C)C)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is DAFNXQUEUJWDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3S/c1-16(2)30-13-18-8-10-21(23(12-18)38-5)33-25-32-15-20(26(27,28)29)24(34-25)31-14-19-9-7-17(3)11-22(19)35(4)39(6,36)37/h7-12,15-16,30H,13-14H2,1-6H3,(H2,31,32,33,34).
What are the key properties of N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 566.65 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46203740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).