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

C31H31F3N8O5 — CID 153347598

IUPACpyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccn3)C3CCC(Nc4ncc(C(F)(F)F)c(OC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C31H31F3N8O5/c1-44-29-38-13-20(14-39-29)19-5-10-26(36-12-19)42(30(43)46-16-22-4-2-3-11-35-22)23-8-6-21(7-9-23)40-28-37-15-25(31(32,33)34)27(41-28)47-24-17-45-18-24/h2-5,10-15,21,23-24H,6-9,16-18H2,1H3,(H,37,40,41)
InChIKeyTVDBNDNFGVKYCC-UHFFFAOYSA-N
MW652.63 g/mol
LogP5.10
Rot. Bonds10

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

pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 153347598) has the molecular formula C31H31F3N8O5 and a molecular weight of 652.63 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID153347598
Molecular FormulaC31H31F3N8O5
Molecular Weight652.63 g/mol
Exact Mass652.24
IUPAC Namepyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccn3)C3CCC(Nc4ncc(C(F)(F)F)c(OC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C31H31F3N8O5/c1-44-29-38-13-20(14-39-29)19-5-10-26(36-12-19)42(30(43)46-16-22-4-2-3-11-35-22)23-8-6-21(7-9-23)40-28-37-15-25(31(32,33)34)27(41-28)47-24-17-45-18-24/h2-5,10-15,21,23-24H,6-9,16-18H2,1H3,(H,37,40,41)
InChIKeyTVDBNDNFGVKYCC-UHFFFAOYSA-N
XLogP5.10
TPSA146.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 153347598) is pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCc3ccccn3)C3CCC(Nc4ncc(C(F)(F)F)c(OC5COC5)n4)CC3)nc2)cn1.
What is the InChIKey of pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is TVDBNDNFGVKYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O5/c1-44-29-38-13-20(14-39-29)19-5-10-26(36-12-19)42(30(43)46-16-22-4-2-3-11-35-22)23-8-6-21(7-9-23)40-28-37-15-25(31(32,33)34)27(41-28)47-24-17-45-18-24/h2-5,10-15,21,23-24H,6-9,16-18H2,1H3,(H,37,40,41).
What are the key properties of pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 652.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153347598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).