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

C41H54N4O6 — CID 144907944

IUPACethyl 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
SMILESC=CCCOc1ccc(OC)cc1-c1cccc(-c2cc3nc(C)c(CC(=O)OCC)c(N4CCC(C)(OCC=C)CC4)n3n2)c1.CC(C)(C)O
InChIInChI=1S/C37H44N4O5.C4H10O/c1-7-10-21-45-33-15-14-29(43-6)23-31(33)27-12-11-13-28(22-27)32-25-34-38-26(4)30(24-35(42)44-9-3)36(41(34)39-32)40-18-16-37(5,17-19-40)46-20-8-2;1-4(2,3)5/h7-8,11-15,22-23,25H,1-2,9-10,16-21,24H2,3-6H3;5H,1-3H3
InChIKeyHVVPNCXFKDZBAQ-UHFFFAOYSA-N
MW698.90 g/mol
LogP7.78
Rot. Bonds14

About 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

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 (PubChem CID 144907944) has the molecular formula C41H54N4O6 and a molecular weight of 698.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID144907944
Molecular FormulaC41H54N4O6
Molecular Weight698.90 g/mol
Exact Mass698.40
IUPAC Nameethyl 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
SMILESC=CCCOc1ccc(OC)cc1-c1cccc(-c2cc3nc(C)c(CC(=O)OCC)c(N4CCC(C)(OCC=C)CC4)n3n2)c1.CC(C)(C)O
InChIInChI=1S/C37H44N4O5.C4H10O/c1-7-10-21-45-33-15-14-29(43-6)23-31(33)27-12-11-13-28(22-27)32-25-34-38-26(4)30(24-35(42)44-9-3)36(41(34)39-32)40-18-16-37(5,17-19-40)46-20-8-2;1-4(2,3)5/h7-8,11-15,22-23,25H,1-2,9-10,16-21,24H2,3-6H3;5H,1-3H3
InChIKeyHVVPNCXFKDZBAQ-UHFFFAOYSA-N
XLogP7.78
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.90
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCOc1ccc(OC)cc1-c1cccc(-c2cc3nc(C)c(CC(=O)OCC)c(N4CCC(C)(OCC=C)CC4)n3n2)c1.CC(C)(C)O.
What is the InChIKey of 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?
The InChIKey is HVVPNCXFKDZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O5.C4H10O/c1-7-10-21-45-33-15-14-29(43-6)23-31(33)27-12-11-13-28(22-27)32-25-34-38-26(4)30(24-35(42)44-9-3)36(41(34)39-32)40-18-16-37(5,17-19-40)46-20-8-2;1-4(2,3)5/h7-8,11-15,22-23,25H,1-2,9-10,16-21,24H2,3-6H3;5H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 698.90 g/mol, XLogP of 7.78, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144907944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).