2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid

C27H33N5O4 — CID 129284559

IUPAC2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc2O1
InChIInChI=1S/C27H33N5O4/c1-26(2,3)22-12-16(7-10-31(22)25(34)35)18-13-21-17(14-27(4,5)36-21)11-20(18)30-24(33)19-15-29-32-9-6-8-28-23(19)32/h6,8-9,11,13,15-16,22H,7,10,12,14H2,1-5H3,(H,30,33)(H,34,35)
InChIKeyCKLCJSHXYRLPBF-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.97
Rot. Bonds3

About 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid (PubChem CID 129284559) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid
PubChem CID129284559
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc2O1
InChIInChI=1S/C27H33N5O4/c1-26(2,3)22-12-16(7-10-31(22)25(34)35)18-13-21-17(14-27(4,5)36-21)11-20(18)30-24(33)19-15-29-32-9-6-8-28-23(19)32/h6,8-9,11,13,15-16,22H,7,10,12,14H2,1-5H3,(H,30,33)(H,34,35)
InChIKeyCKLCJSHXYRLPBF-UHFFFAOYSA-N
XLogP4.97
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,2-dimethyl-6-(2-methyl-1,3-dioxan-5-yl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298284
N-[6-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284577
N-[6-(4-hydroxycyclohexyl)oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284029
N-[2,2-dimethyl-6-(4-propan-2-ylpiperazin-1-yl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298333
N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298193
N-[6-[4-(1-amino-1-oxopropan-2-yl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298500
N-[6-[3-(2-methoxyethyl)pyrrolidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338886
N-[2-(hydroxymethyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354418
N-[6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297042
[1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate
CID 129284402
N-[2,2-dimethyl-6-[4-[1-(methylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354419
N-[6-[4-[(2R)-2-ethyl-4-oxopyrrolidin-1-yl]piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157380711

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid (CID 129284559) is 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid is CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc2O1.
What is the InChIKey of 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid?
The InChIKey is CKLCJSHXYRLPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-26(2,3)22-12-16(7-10-31(22)25(34)35)18-13-21-17(14-27(4,5)36-21)11-20(18)30-24(33)19-15-29-32-9-6-8-28-23(19)32/h6,8-9,11,13,15-16,22H,7,10,12,14H2,1-5H3,(H,30,33)(H,34,35).
What are the key properties of 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129284559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).