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

C30H38F3N7O4S — CID 46203109

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
SMILESCOc1cc(C(=O)NC[C@@H](C)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H38F3N7O4S/c1-19-8-9-22(25(14-19)39(3)45(5,42)43)17-34-27-23(30(31,32)33)18-36-29(38-27)37-24-11-10-21(15-26(24)44-4)28(41)35-16-20(2)40-12-6-7-13-40/h8-11,14-15,18,20H,6-7,12-13,16-17H2,1-5H3,(H,35,41)(H2,34,36,37,38)/t20-/m1/s1
InChIKeyJXDZQZZWUCSAFI-HXUWFJFHSA-N
MW649.74 g/mol
LogP4.78
Rot. Bonds12

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide (PubChem CID 46203109) has the molecular formula C30H38F3N7O4S and a molecular weight of 649.74 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
PubChem CID46203109
Molecular FormulaC30H38F3N7O4S
Molecular Weight649.74 g/mol
Exact Mass649.27
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
SMILESCOc1cc(C(=O)NC[C@@H](C)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H38F3N7O4S/c1-19-8-9-22(25(14-19)39(3)45(5,42)43)17-34-27-23(30(31,32)33)18-36-29(38-27)37-24-11-10-21(15-26(24)44-4)28(41)35-16-20(2)40-12-6-7-13-40/h8-11,14-15,18,20H,6-7,12-13,16-17H2,1-5H3,(H,35,41)(H2,34,36,37,38)/t20-/m1/s1
InChIKeyJXDZQZZWUCSAFI-HXUWFJFHSA-N
XLogP4.78
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.74
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide (CID 46203109) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide is COc1cc(C(=O)NC[C@@H](C)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide?
The InChIKey is JXDZQZZWUCSAFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H38F3N7O4S/c1-19-8-9-22(25(14-19)39(3)45(5,42)43)17-34-27-23(30(31,32)33)18-36-29(38-27)37-24-11-10-21(15-26(24)44-4)28(41)35-16-20(2)40-12-6-7-13-40/h8-11,14-15,18,20H,6-7,12-13,16-17H2,1-5H3,(H,35,41)(H2,34,36,37,38)/t20-/m1/s1.
What are the key properties of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide has a molecular weight of 649.74 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide is sourced from PubChem (CID 46203109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).