tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate

C24H34N8O4 — CID 76726431

IUPACtert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)cc(C4CCC(C(=O)NCCCO)N(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C24H34N8O4/c1-24(2,3)36-23(35)31-14-15(6-7-19(31)22(34)26-8-5-9-33)18-10-20(25)32-21(29-18)17(12-28-32)16-11-27-30(4)13-16/h10-13,15,19,33H,5-9,14,25H2,1-4H3,(H,26,34)
InChIKeyZTCYAABOWOULJS-UHFFFAOYSA-N
MW498.59 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate

tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate (PubChem CID 76726431) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate
PubChem CID76726431
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Nametert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)cc(C4CCC(C(=O)NCCCO)N(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C24H34N8O4/c1-24(2,3)36-23(35)31-14-15(6-7-19(31)22(34)26-8-5-9-33)18-10-20(25)32-21(29-18)17(12-28-32)16-11-27-30(4)13-16/h10-13,15,19,33H,5-9,14,25H2,1-4H3,(H,26,34)
InChIKeyZTCYAABOWOULJS-UHFFFAOYSA-N
XLogP1.69
TPSA152.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

US10100058, Example 66
CID 134554021
6-[1-[(2S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 138404024
tert-butyl (3R)-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891446
Tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluoropiperidine-1-carboxylate
CID 57891253
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxycyclohexyl)methanone
CID 140826068
tert-butyl 3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-methyl-2-oxopyrrolidine-1-carboxylate
CID 172340195
tert-butyl 3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxopyrrolidine-1-carboxylate
CID 172340270
tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate
CID 175812117
tert-Butyl (S)-2-((6-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl)piperidine-1-carboxylate
CID 168448352
1-[2-[7-Amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 24821327
methyl (2S,3S)-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
CID 24821559
1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone
CID 24821628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate (CID 76726431) is tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate is Cn1cc(-c2cnn3c(N)cc(C4CCC(C(=O)NCCCO)N(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is ZTCYAABOWOULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-24(2,3)36-23(35)31-14-15(6-7-19(31)22(34)26-8-5-9-33)18-10-20(25)32-21(29-18)17(12-28-32)16-11-27-30(4)13-16/h10-13,15,19,33H,5-9,14,25H2,1-4H3,(H,26,34).
What are the key properties of tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(3-hydroxypropylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 76726431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).