3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C27H31F3N6O5S — CID 46208739

IUPAC3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H31F3N6O5S/c1-35-13-11-18(12-14-35)32-24(37)17-9-10-20(23(15-17)40-3)33-26-31-16-19(27(28,29)30)25(34-26)41-22-8-6-5-7-21(22)36(2)42(4,38)39/h5-10,15-16,18H,11-14H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyVQASYMPGACLNFT-UHFFFAOYSA-N
MW608.64 g/mol
LogP4.26
Rot. Bonds9

About 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208739) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208739
Molecular FormulaC27H31F3N6O5S
Molecular Weight608.64 g/mol
Exact Mass608.20
IUPAC Name3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H31F3N6O5S/c1-35-13-11-18(12-14-35)32-24(37)17-9-10-20(23(15-17)40-3)33-26-31-16-19(27(28,29)30)25(34-26)41-22-8-6-5-7-21(22)36(2)42(4,38)39/h5-10,15-16,18H,11-14H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyVQASYMPGACLNFT-UHFFFAOYSA-N
XLogP4.26
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 46208739) is 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is VQASYMPGACLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O5S/c1-35-13-11-18(12-14-35)32-24(37)17-9-10-20(23(15-17)40-3)33-26-31-16-19(27(28,29)30)25(34-26)41-22-8-6-5-7-21(22)36(2)42(4,38)39/h5-10,15-16,18H,11-14H2,1-4H3,(H,32,37)(H,31,33,34).
What are the key properties of 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 608.64 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).