[3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate

C28H35F3N6O4 — CID 66730720

IUPAC[3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4C5CCC(CC5)C4OC(=O)O)n3)cc2)CC1
InChIInChI=1S/C28H35F3N6O4/c1-36-13-11-20(12-14-36)37(2)25(38)18-7-9-19(10-8-18)33-26-32-15-21(28(29,30)31)24(35-26)34-22-16-3-5-17(6-4-16)23(22)41-27(39)40/h7-10,15-17,20,22-23H,3-6,11-14H2,1-2H3,(H,39,40)(H2,32,33,34,35)
InChIKeyMSEZKXCWVRXRAO-UHFFFAOYSA-N
MW576.62 g/mol
LogP5.07
Rot. Bonds7

About [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate

[3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate (PubChem CID 66730720) has the molecular formula C28H35F3N6O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate
PubChem CID66730720
Molecular FormulaC28H35F3N6O4
Molecular Weight576.62 g/mol
Exact Mass576.27
IUPAC Name[3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4C5CCC(CC5)C4OC(=O)O)n3)cc2)CC1
InChIInChI=1S/C28H35F3N6O4/c1-36-13-11-20(12-14-36)37(2)25(38)18-7-9-19(10-8-18)33-26-32-15-21(28(29,30)31)24(35-26)34-22-16-3-5-17(6-4-16)23(22)41-27(39)40/h7-10,15-17,20,22-23H,3-6,11-14H2,1-2H3,(H,39,40)(H2,32,33,34,35)
InChIKeyMSEZKXCWVRXRAO-UHFFFAOYSA-N
XLogP5.07
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate?
The IUPAC name of [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate (CID 66730720) is [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate.
What is the SMILES notation for [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate?
The canonical SMILES for [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4C5CCC(CC5)C4OC(=O)O)n3)cc2)CC1.
What is the InChIKey of [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate?
The InChIKey is MSEZKXCWVRXRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O4/c1-36-13-11-20(12-14-36)37(2)25(38)18-7-9-19(10-8-18)33-26-32-15-21(28(29,30)31)24(35-26)34-22-16-3-5-17(6-4-16)23(22)41-27(39)40/h7-10,15-17,20,22-23H,3-6,11-14H2,1-2H3,(H,39,40)(H2,32,33,34,35).
What are the key properties of [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate?
[3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate has a molecular weight of 576.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate is sourced from PubChem (CID 66730720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).