N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C33H41F3N6O4S — CID 58506293

IUPACN-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCN(CC3CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H41F3N6O4S/c1-21-7-10-23(29(16-21)41(2)47(4,44)45)11-13-27-26(33(34,35)36)18-37-32(39-27)40-28-14-12-24(17-30(28)46-3)31(43)38-25-6-5-15-42(20-25)19-22-8-9-22/h7,10,12,14,16-18,22,25H,5-6,8-9,11,13,15,19-20H2,1-4H3,(H,38,43)(H,37,39,40)/t25-/m1/s1
InChIKeyXUICTEWYSLVPFR-RUZDIDTESA-N
MW674.79 g/mol
LogP5.34
Rot. Bonds12

About N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506293) has the molecular formula C33H41F3N6O4S and a molecular weight of 674.79 g/mol. Its IUPAC name is N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58506293
Molecular FormulaC33H41F3N6O4S
Molecular Weight674.79 g/mol
Exact Mass674.29
IUPAC NameN-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCN(CC3CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H41F3N6O4S/c1-21-7-10-23(29(16-21)41(2)47(4,44)45)11-13-27-26(33(34,35)36)18-37-32(39-27)40-28-14-12-24(17-30(28)46-3)31(43)38-25-6-5-15-42(20-25)19-22-8-9-22/h7,10,12,14,16-18,22,25H,5-6,8-9,11,13,15,19-20H2,1-4H3,(H,38,43)(H,37,39,40)/t25-/m1/s1
InChIKeyXUICTEWYSLVPFR-RUZDIDTESA-N
XLogP5.34
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]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

(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
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
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
3-methoxy-4-[[5-methyl-6-oxidanylidene-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610360
3-methoxy-4-[[5-methyl-6-oxidanylidene-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42628533
N-[2-methyl-5-[[propan-2-yl-[2-(propan-2-ylamino)ethyl]amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310510
N-[5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310529
N-[2-methyl-5-[(2-piperidin-1-ylethylamino)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76332291
N-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352096
4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127041807
3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 134457696
4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 134457699

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506293) is N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@@H]2CCCN(CC3CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is XUICTEWYSLVPFR-RUZDIDTESA-N. The full InChI is InChI=1S/C33H41F3N6O4S/c1-21-7-10-23(29(16-21)41(2)47(4,44)45)11-13-27-26(33(34,35)36)18-37-32(39-27)40-28-14-12-24(17-30(28)46-3)31(43)38-25-6-5-15-42(20-25)19-22-8-9-22/h7,10,12,14,16-18,22,25H,5-6,8-9,11,13,15,19-20H2,1-4H3,(H,38,43)(H,37,39,40)/t25-/m1/s1.
What are the key properties of N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 674.79 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).