methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C43H49N3O5 — CID 123396414

IUPACmethyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCC1CC(C(C)(C)CC)Oc2ccc(-c3c(C(OC(C)(C)C)C(=O)OC)c(C)nc4cc(-c5cccc(-c6ccccc6O)c5)nn34)cc21
InChIInChI=1S/C43H49N3O5/c1-10-15-27-24-36(43(7,8)11-2)50-35-21-20-30(23-32(27)35)39-38(40(41(48)49-9)51-42(4,5)6)26(3)44-37-25-33(45-46(37)39)29-17-14-16-28(22-29)31-18-12-13-19-34(31)47/h10,12-14,16-23,25,27,36,40,47H,1,11,15,24H2,2-9H3
InChIKeyGHLIMSXFHWEFAB-UHFFFAOYSA-N
MW687.88 g/mol
LogP10.02
Rot. Bonds10

About methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123396414) has the molecular formula C43H49N3O5 and a molecular weight of 687.88 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID123396414
Molecular FormulaC43H49N3O5
Molecular Weight687.88 g/mol
Exact Mass687.37
IUPAC Namemethyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCC1CC(C(C)(C)CC)Oc2ccc(-c3c(C(OC(C)(C)C)C(=O)OC)c(C)nc4cc(-c5cccc(-c6ccccc6O)c5)nn34)cc21
InChIInChI=1S/C43H49N3O5/c1-10-15-27-24-36(43(7,8)11-2)50-35-21-20-30(23-32(27)35)39-38(40(41(48)49-9)51-42(4,5)6)26(3)44-37-25-33(45-46(37)39)29-17-14-16-28(22-29)31-18-12-13-19-34(31)47/h10,12-14,16-23,25,27,36,40,47H,1,11,15,24H2,2-9H3
InChIKeyGHLIMSXFHWEFAB-UHFFFAOYSA-N
XLogP10.02
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123396414) is methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCC1CC(C(C)(C)CC)Oc2ccc(-c3c(C(OC(C)(C)C)C(=O)OC)c(C)nc4cc(-c5cccc(-c6ccccc6O)c5)nn34)cc21.
What is the InChIKey of methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is GHLIMSXFHWEFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O5/c1-10-15-27-24-36(43(7,8)11-2)50-35-21-20-30(23-32(27)35)39-38(40(41(48)49-9)51-42(4,5)6)26(3)44-37-25-33(45-46(37)39)29-17-14-16-28(22-29)31-18-12-13-19-34(31)47/h10,12-14,16-23,25,27,36,40,47H,1,11,15,24H2,2-9H3.
What are the key properties of methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 687.88 g/mol, XLogP of 10.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123396414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).