3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid

C17H26N6O2 — CID 146141678

IUPAC3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid
SMILESCC1CN(CCC(=O)O)CCN1c1ncnc2c1cnn2C(C)(C)C
InChIInChI=1S/C17H26N6O2/c1-12-10-21(6-5-14(24)25)7-8-22(12)15-13-9-20-23(17(2,3)4)16(13)19-11-18-15/h9,11-12H,5-8,10H2,1-4H3,(H,24,25)
InChIKeyHWFZWUGGZKDGCK-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.57
Rot. Bonds4

About 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid

3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid (PubChem CID 146141678) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid
PubChem CID146141678
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid
SMILESCC1CN(CCC(=O)O)CCN1c1ncnc2c1cnn2C(C)(C)C
InChIInChI=1S/C17H26N6O2/c1-12-10-21(6-5-14(24)25)7-8-22(12)15-13-9-20-23(17(2,3)4)16(13)19-11-18-15/h9,11-12H,5-8,10H2,1-4H3,(H,24,25)
InChIKeyHWFZWUGGZKDGCK-UHFFFAOYSA-N
XLogP1.57
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 133486326
1-tert-butyl-4-(4-but-3-ynylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 133407070
3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 146141686
3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid
CID 167780483
3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 146141688
3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
CID 154780576
[4-methyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-2-yl]methanamine
CID 80506211
(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine
CID 124882906
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892137
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 51334034
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-phenylpropanamide
CID 43065535
2-methyl-1-[3-methyl-4-(5-methylquinazolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133486528

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid (CID 146141678) is 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid is CC1CN(CCC(=O)O)CCN1c1ncnc2c1cnn2C(C)(C)C.
What is the InChIKey of 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid?
The InChIKey is HWFZWUGGZKDGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-12-10-21(6-5-14(24)25)7-8-22(12)15-13-9-20-23(17(2,3)4)16(13)19-11-18-15/h9,11-12H,5-8,10H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid?
3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid has a molecular weight of 346.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 146141678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).