[(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C32H36F3N7O5 — CID 142498261

IUPAC[(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3cccc(OC(F)(F)F)c3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C32H36F3N7O5/c1-44-26-13-22(14-27(45-2)29(26)46-3)41-17-28(36-19-41)38-31-37-25-16-40(15-20-6-4-8-23(12-20)47-32(33,34)35)11-9-24(25)30(39-31)42-10-5-7-21(42)18-43/h4,6,8,12-14,17,19,21,43H,5,7,9-11,15-16,18H2,1-3H3,(H,37,38,39)/t21-/m0/s1
InChIKeyUWGJTKKWKAEGDL-NRFANRHFSA-N
MW655.68 g/mol
LogP4.85
Rot. Bonds11

About [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498261) has the molecular formula C32H36F3N7O5 and a molecular weight of 655.68 g/mol. Its IUPAC name is [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498261
Molecular FormulaC32H36F3N7O5
Molecular Weight655.68 g/mol
Exact Mass655.27
IUPAC Name[(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3cccc(OC(F)(F)F)c3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C32H36F3N7O5/c1-44-26-13-22(14-27(45-2)29(26)46-3)41-17-28(36-19-41)38-31-37-25-16-40(15-20-6-4-8-23(12-20)47-32(33,34)35)11-9-24(25)30(39-31)42-10-5-7-21(42)18-43/h4,6,8,12-14,17,19,21,43H,5,7,9-11,15-16,18H2,1-3H3,(H,37,38,39)/t21-/m0/s1
InChIKeyUWGJTKKWKAEGDL-NRFANRHFSA-N
XLogP4.85
TPSA119.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498261) is [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3cccc(OC(F)(F)F)c3)C4)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is UWGJTKKWKAEGDL-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36F3N7O5/c1-44-26-13-22(14-27(45-2)29(26)46-3)41-17-28(36-19-41)38-31-37-25-16-40(15-20-6-4-8-23(12-20)47-32(33,34)35)11-9-24(25)30(39-31)42-10-5-7-21(42)18-43/h4,6,8,12-14,17,19,21,43H,5,7,9-11,15-16,18H2,1-3H3,(H,37,38,39)/t21-/m0/s1.
What are the key properties of [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 655.68 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[[3-(trifluoromethoxy)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).