pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

C32H34F3N9O4 — CID 153347621

IUPACpyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccn3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H34F3N9O4/c1-31(46)18-43(19-31)27-25(32(33,34)35)16-38-28(42-27)41-22-7-9-24(10-8-22)44(30(45)48-17-23-5-3-4-12-36-23)26-11-6-20(13-37-26)21-14-39-29(47-2)40-15-21/h3-6,11-16,22,24,46H,7-10,17-19H2,1-2H3,(H,38,41,42)
InChIKeySWVNCISCXLDGDO-UHFFFAOYSA-N
MW665.68 g/mol
LogP4.89
Rot. Bonds9

About pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (PubChem CID 153347621) has the molecular formula C32H34F3N9O4 and a molecular weight of 665.68 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
PubChem CID153347621
Molecular FormulaC32H34F3N9O4
Molecular Weight665.68 g/mol
Exact Mass665.27
IUPAC Namepyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccn3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H34F3N9O4/c1-31(46)18-43(19-31)27-25(32(33,34)35)16-38-28(42-27)41-22-7-9-24(10-8-22)44(30(45)48-17-23-5-3-4-12-36-23)26-11-6-20(13-37-26)21-14-39-29(47-2)40-15-21/h3-6,11-16,22,24,46H,7-10,17-19H2,1-2H3,(H,38,41,42)
InChIKeySWVNCISCXLDGDO-UHFFFAOYSA-N
XLogP4.89
TPSA151.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (CID 153347621) is pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCc3ccccn3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1.
What is the InChIKey of pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The InChIKey is SWVNCISCXLDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N9O4/c1-31(46)18-43(19-31)27-25(32(33,34)35)16-38-28(42-27)41-22-7-9-24(10-8-22)44(30(45)48-17-23-5-3-4-12-36-23)26-11-6-20(13-37-26)21-14-39-29(47-2)40-15-21/h3-6,11-16,22,24,46H,7-10,17-19H2,1-2H3,(H,38,41,42).
What are the key properties of pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate has a molecular weight of 665.68 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 153347621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).