N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H34F3N7O4S — CID 46202780

IUPACN-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H34F3N7O4S/c1-17-7-8-19(22(13-17)37(4)42(6,39)40)15-32-24-20(27(28,29)30)16-33-26(35-24)34-21-10-9-18(14-23(21)41-5)25(38)31-11-12-36(2)3/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,31,38)(H2,32,33,34,35)
InChIKeyAEVPUBSBCPUNNL-UHFFFAOYSA-N
MW609.68 g/mol
LogP3.86
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46202780) has the molecular formula C27H34F3N7O4S and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46202780
Molecular FormulaC27H34F3N7O4S
Molecular Weight609.68 g/mol
Exact Mass609.23
IUPAC NameN-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H34F3N7O4S/c1-17-7-8-19(22(13-17)37(4)42(6,39)40)15-32-24-20(27(28,29)30)16-33-26(35-24)34-21-10-9-18(14-23(21)41-5)25(38)31-11-12-36(2)3/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,31,38)(H2,32,33,34,35)
InChIKeyAEVPUBSBCPUNNL-UHFFFAOYSA-N
XLogP3.86
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46202780) is N-[2-(dimethylamino)ethyl]-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 N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is AEVPUBSBCPUNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O4S/c1-17-7-8-19(22(13-17)37(4)42(6,39)40)15-32-24-20(27(28,29)30)16-33-26(35-24)34-21-10-9-18(14-23(21)41-5)25(38)31-11-12-36(2)3/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,31,38)(H2,32,33,34,35).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 609.68 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46202780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).