methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C35H44N6O2 — CID 123760740

IUPACmethyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESC=CCCc1nc(C)c(C)n1-c1cccc(-c2cc3nc(C)c(CC(=O)OC)c(N4CCC(C)(CCC=C)CC4)n3n2)c1
InChIInChI=1S/C35H44N6O2/c1-8-10-15-31-36-24(3)26(5)40(31)28-14-12-13-27(21-28)30-23-32-37-25(4)29(22-33(42)43-7)34(41(32)38-30)39-19-17-35(6,18-20-39)16-11-9-2/h8-9,12-14,21,23H,1-2,10-11,15-20,22H2,3-7H3
InChIKeyDCOWACUWLJSPGP-UHFFFAOYSA-N
MW580.78 g/mol
LogP6.91
Rot. Bonds11

About methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 123760740) has the molecular formula C35H44N6O2 and a molecular weight of 580.78 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID123760740
Molecular FormulaC35H44N6O2
Molecular Weight580.78 g/mol
Exact Mass580.35
IUPAC Namemethyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESC=CCCc1nc(C)c(C)n1-c1cccc(-c2cc3nc(C)c(CC(=O)OC)c(N4CCC(C)(CCC=C)CC4)n3n2)c1
InChIInChI=1S/C35H44N6O2/c1-8-10-15-31-36-24(3)26(5)40(31)28-14-12-13-27(21-28)30-23-32-37-25(4)29(22-33(42)43-7)34(41(32)38-30)39-19-17-35(6,18-20-39)16-11-9-2/h8-9,12-14,21,23H,1-2,10-11,15-20,22H2,3-7H3
InChIKeyDCOWACUWLJSPGP-UHFFFAOYSA-N
XLogP6.91
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 144902763
ethyl 2-[2-[3-(2-but-3-enoxy-5-methoxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol
CID 144907944
methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
CID 140764354
2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
CID 123217350
methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 144574392
ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol
CID 144908123
2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid
CID 123894296
methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123865826
2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71730685
2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid
CID 144574575
ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 144908154
methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
CID 118334161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 123760740) is methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is C=CCCc1nc(C)c(C)n1-c1cccc(-c2cc3nc(C)c(CC(=O)OC)c(N4CCC(C)(CCC=C)CC4)n3n2)c1.
What is the InChIKey of methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is DCOWACUWLJSPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O2/c1-8-10-15-31-36-24(3)26(5)40(31)28-14-12-13-27(21-28)30-23-32-37-25(4)29(22-33(42)43-7)34(41(32)38-30)39-19-17-35(6,18-20-39)16-11-9-2/h8-9,12-14,21,23H,1-2,10-11,15-20,22H2,3-7H3.
What are the key properties of methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 580.78 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 123760740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).