3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C59H71F7N12O8S2 — CID 161216492

IUPAC3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@@H]2CCN(C)C[C@H]2F)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H36F3N5O4S.C29H35F4N7O4S/c1-5-20-17-22(28(39)35-23-12-14-42-15-13-23)9-10-25(20)36-29-34-18-24(30(31,32)33)26(37-29)11-8-21-7-6-19(2)16-27(21)38(3)43(4,40)41;1-17-6-7-19(24(12-17)40(3)45(5,42)43)14-34-26-20(29(31,32)33)15-35-28(38-26)37-23-9-8-18(13-25(23)44-4)27(41)36-22-10-11-39(2)16-21(22)30/h6-7,9-10,16-18,23H,5,8,11-15H2,1-4H3,(H,35,39)(H,34,36,37);6-9,12-13,15,21-22H,10-11,14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t;21-,22-/m.1/s1
InChIKeyUWXZPBAGZBCTAH-QBWBWITISA-N
MW1273.41 g/mol
LogP9.54
Rot. Bonds20

About 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 161216492) has the molecular formula C59H71F7N12O8S2 and a molecular weight of 1273.41 g/mol. Its IUPAC name is 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID161216492
Molecular FormulaC59H71F7N12O8S2
Molecular Weight1273.41 g/mol
Exact Mass1272.48
IUPAC Name3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@@H]2CCN(C)C[C@H]2F)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H36F3N5O4S.C29H35F4N7O4S/c1-5-20-17-22(28(39)35-23-12-14-42-15-13-23)9-10-25(20)36-29-34-18-24(30(31,32)33)26(37-29)11-8-21-7-6-19(2)16-27(21)38(3)43(4,40)41;1-17-6-7-19(24(12-17)40(3)45(5,42)43)14-34-26-20(29(31,32)33)15-35-28(38-26)37-23-9-8-18(13-25(23)44-4)27(41)36-22-10-11-39(2)16-21(22)30/h6-7,9-10,16-18,23H,5,8,11-15H2,1-4H3,(H,35,39)(H,34,36,37);6-9,12-13,15,21-22H,10-11,14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t;21-,22-/m.1/s1
InChIKeyUWXZPBAGZBCTAH-QBWBWITISA-N
XLogP9.54
TPSA242.31 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.41
LogP ≤ 59.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

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
US10450297, Example 49
CID 57584470
US10450297, Example 48
CID 57584759
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 46208739
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46208740
2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 46208852
4-[[4-[5-fluoro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46208855
4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46208965
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525322
US11208696, Example 8
CID 122632888
US20250127800, Example 12
CID 168931653

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 161216492) is 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@@H]2CCN(C)C[C@H]2F)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UWXZPBAGZBCTAH-QBWBWITISA-N. The full InChI is InChI=1S/C30H36F3N5O4S.C29H35F4N7O4S/c1-5-20-17-22(28(39)35-23-12-14-42-15-13-23)9-10-25(20)36-29-34-18-24(30(31,32)33)26(37-29)11-8-21-7-6-19(2)16-27(21)38(3)43(4,40)41;1-17-6-7-19(24(12-17)40(3)45(5,42)43)14-34-26-20(29(31,32)33)15-35-28(38-26)37-23-9-8-18(13-25(23)44-4)27(41)36-22-10-11-39(2)16-21(22)30/h6-7,9-10,16-18,23H,5,8,11-15H2,1-4H3,(H,35,39)(H,34,36,37);6-9,12-13,15,21-22H,10-11,14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t;21-,22-/m.1/s1.
What are the key properties of 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1273.41 g/mol, XLogP of 9.54, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 161216492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).