1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C28H29N5O — CID 58207093

IUPAC1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(NCCc3c[nH]c4ccccc34)n3nccc3n2)cc1
InChIInChI=1S/C28H29N5O/c1-28(2,3)21-10-8-19(9-11-21)25(34)16-22-17-27(33-26(32-22)13-15-31-33)29-14-12-20-18-30-24-7-5-4-6-23(20)24/h4-11,13,15,17-18,29-30H,12,14,16H2,1-3H3
InChIKeyLJGUKOLCKNCBNH-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.59
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207093) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58207093
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(NCCc3c[nH]c4ccccc34)n3nccc3n2)cc1
InChIInChI=1S/C28H29N5O/c1-28(2,3)21-10-8-19(9-11-21)25(34)16-22-17-27(33-26(32-22)13-15-31-33)29-14-12-20-18-30-24-7-5-4-6-23(20)24/h4-11,13,15,17-18,29-30H,12,14,16H2,1-3H3
InChIKeyLJGUKOLCKNCBNH-UHFFFAOYSA-N
XLogP5.59
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-5-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142460354
N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110853433
1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207043
4-[2-(1H-indol-3-yl)ethylamino]-N-pyridin-4-ylbenzamide
CID 59555813
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
CID 59555814
N-[2-(1H-indol-3-yl)ethyl]-2,6-dipyridin-3-ylpyrimidin-4-amine
CID 5059317
4-fluoro-N-[6-[2-(1H-indol-3-yl)ethylamino]pyridazin-3-yl]benzamide
CID 113043194
N,N-diethyl-6-[2-(1H-indol-3-yl)ethylamino]pyridine-3-carboxamide
CID 109159691
N-tert-butyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109002301
tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 135376549
4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207093) is 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(C)(C)c1ccc(C(=O)Cc2cc(NCCc3c[nH]c4ccccc34)n3nccc3n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is LJGUKOLCKNCBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-28(2,3)21-10-8-19(9-11-21)25(34)16-22-17-27(33-26(32-22)13-15-31-33)29-14-12-20-18-30-24-7-5-4-6-23(20)24/h4-11,13,15,17-18,29-30H,12,14,16H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 451.57 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).