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

C28H33F4N7O4S — CID 46205022

IUPAC2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F4N7O4S/c1-16-6-7-17(23(10-16)39(3)44(5,41)42)13-33-25-20(28(30,31)32)14-34-27(37-25)36-22-12-21(29)19(11-24(22)43-4)26(40)35-18-8-9-38(2)15-18/h6-7,10-12,14,18H,8-9,13,15H2,1-5H3,(H,35,40)(H2,33,34,36,37)/t18-/m1/s1
InChIKeyJCIYQOZNJWDFAA-GOSISDBHSA-N
MW639.68 g/mol
LogP4.14
Rot. Bonds10

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

2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide (PubChem CID 46205022) has the molecular formula C28H33F4N7O4S and a molecular weight of 639.68 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
PubChem CID46205022
Molecular FormulaC28H33F4N7O4S
Molecular Weight639.68 g/mol
Exact Mass639.23
IUPAC Name2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F4N7O4S/c1-16-6-7-17(23(10-16)39(3)44(5,41)42)13-33-25-20(28(30,31)32)14-34-27(37-25)36-22-12-21(29)19(11-24(22)43-4)26(40)35-18-8-9-38(2)15-18/h6-7,10-12,14,18H,8-9,13,15H2,1-5H3,(H,35,40)(H2,33,34,36,37)/t18-/m1/s1
InChIKeyJCIYQOZNJWDFAA-GOSISDBHSA-N
XLogP4.14
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide (CID 46205022) is 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide is COc1cc(C(=O)N[C@@H]2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
The InChIKey is JCIYQOZNJWDFAA-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33F4N7O4S/c1-16-6-7-17(23(10-16)39(3)44(5,41)42)13-33-25-20(28(30,31)32)14-34-27(37-25)36-22-12-21(29)19(11-24(22)43-4)26(40)35-18-8-9-38(2)15-18/h6-7,10-12,14,18H,8-9,13,15H2,1-5H3,(H,35,40)(H2,33,34,36,37)/t18-/m1/s1.
What are the key properties of 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide has a molecular weight of 639.68 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 46205022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).