methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate

C29H30N4O2 — CID 71087626

IUPACmethyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H30N4O2/c1-18-26(22(28(34)35-5)15-19-9-7-6-8-10-19)27(21-12-11-20-13-14-30-23(20)16-21)33-25(31-18)17-24(32-33)29(2,3)4/h6-14,16-17,22,30H,15H2,1-5H3
InChIKeyLGZDNKJUNZTRAP-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.98
Rot. Bonds5

About methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate

methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate (PubChem CID 71087626) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate
PubChem CID71087626
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Namemethyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H30N4O2/c1-18-26(22(28(34)35-5)15-19-9-7-6-8-10-19)27(21-12-11-20-13-14-30-23(20)16-21)33-25(31-18)17-24(32-33)29(2,3)4/h6-14,16-17,22,30H,15H2,1-5H3
InChIKeyLGZDNKJUNZTRAP-UHFFFAOYSA-N
XLogP5.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate (CID 71087626) is methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate?
The InChIKey is LGZDNKJUNZTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-18-26(22(28(34)35-5)15-19-9-7-6-8-10-19)27(21-12-11-20-13-14-30-23(20)16-21)33-25(31-18)17-24(32-33)29(2,3)4/h6-14,16-17,22,30H,15H2,1-5H3.
What are the key properties of methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate?
methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate has a molecular weight of 466.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate is sourced from PubChem (CID 71087626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).