N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H38F3N7O3S — CID 143993220

IUPACN-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN1CCC[C@@H](NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4ccc(C)cc4N(C)S(C)=O)n3)c(OC)c2)C1
InChIInChI=1S/C30H38F3N7O3S/c1-6-40-13-7-8-22(18-40)36-28(41)20-11-12-24(26(15-20)43-4)37-29-35-17-23(30(31,32)33)27(38-29)34-16-21-10-9-19(2)14-25(21)39(3)44(5)42/h9-12,14-15,17,22H,6-8,13,16,18H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t22-,44?/m1/s1
InChIKeyYUFRYRBWFZDJJN-BOAYRYIOSA-N
MW633.74 g/mol
LogP5.11
Rot. Bonds11

About N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 143993220) has the molecular formula C30H38F3N7O3S and a molecular weight of 633.74 g/mol. Its IUPAC name is N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID143993220
Molecular FormulaC30H38F3N7O3S
Molecular Weight633.74 g/mol
Exact Mass633.27
IUPAC NameN-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN1CCC[C@@H](NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4ccc(C)cc4N(C)S(C)=O)n3)c(OC)c2)C1
InChIInChI=1S/C30H38F3N7O3S/c1-6-40-13-7-8-22(18-40)36-28(41)20-11-12-24(26(15-20)43-4)37-29-35-17-23(30(31,32)33)27(38-29)34-16-21-10-9-19(2)14-25(21)39(3)44(5)42/h9-12,14-15,17,22H,6-8,13,16,18H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t22-,44?/m1/s1
InChIKeyYUFRYRBWFZDJJN-BOAYRYIOSA-N
XLogP5.11
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

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
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(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
CID 46202781
2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890469
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
2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890475
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
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46206682
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58506313
N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46205351
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 143993220) is N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCN1CCC[C@@H](NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4ccc(C)cc4N(C)S(C)=O)n3)c(OC)c2)C1.
What is the InChIKey of N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is YUFRYRBWFZDJJN-BOAYRYIOSA-N. The full InChI is InChI=1S/C30H38F3N7O3S/c1-6-40-13-7-8-22(18-40)36-28(41)20-11-12-24(26(15-20)43-4)37-29-35-17-23(30(31,32)33)27(38-29)34-16-21-10-9-19(2)14-25(21)39(3)44(5)42/h9-12,14-15,17,22H,6-8,13,16,18H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t22-,44?/m1/s1.
What are the key properties of N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 633.74 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 143993220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).