4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C27H31F3N6O5S — CID 46208965

IUPAC4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H31F3N6O5S/c1-16-5-7-21(35-42(4,38)39)23(13-16)41-25-19(27(28,29)30)15-31-26(34-25)33-20-8-6-17(14-22(20)40-3)24(37)32-18-9-11-36(2)12-10-18/h5-8,13-15,18,35H,9-12H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyPRJLSVKAGUDIRA-UHFFFAOYSA-N
MW608.64 g/mol
LogP4.54
Rot. Bonds9

About 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208965) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208965
Molecular FormulaC27H31F3N6O5S
Molecular Weight608.64 g/mol
Exact Mass608.20
IUPAC Name4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H31F3N6O5S/c1-16-5-7-21(35-42(4,38)39)23(13-16)41-25-19(27(28,29)30)15-31-26(34-25)33-20-8-6-17(14-22(20)40-3)24(37)32-18-9-11-36(2)12-10-18/h5-8,13-15,18,35H,9-12H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyPRJLSVKAGUDIRA-UHFFFAOYSA-N
XLogP4.54
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

Ifebemtinib
CID 46207957
Tak-960
CID 53357478
Ro3280
CID 25015677
Gne-7915
CID 58539171
(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
HG-10-102-01
CID 58539301
2-[2-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 122705989
4-(9-cyclopentyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide
CID 16722190
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46843908
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
(4-(5-Bromo-4-(methylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)(morpholino)methanone
CID 58539140

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208965) is 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2NS(C)(=O)=O)n1.
What is the InChIKey of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is PRJLSVKAGUDIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O5S/c1-16-5-7-21(35-42(4,38)39)23(13-16)41-25-19(27(28,29)30)15-31-26(34-25)33-20-8-6-17(14-22(20)40-3)24(37)32-18-9-11-36(2)12-10-18/h5-8,13-15,18,35H,9-12H2,1-4H3,(H,32,37)(H,31,33,34).
What are the key properties of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 608.64 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).