4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid

C16H23N6O4+ — CID 144790778

IUPAC4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC([NH+]2N=C(C(=O)O)c3c(N)ncnc32)C1
InChIInChI=1S/C16H22N6O4/c1-16(2,3)26-15(25)21-6-4-5-9(7-21)22-13-10(11(20-22)14(23)24)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H,23,24)(H2,17,18,19)/p+1
InChIKeySGEYFVIZTLHOSZ-UHFFFAOYSA-O
MW363.40 g/mol
LogP-0.22
Rot. Bonds2

About 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid

4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid (PubChem CID 144790778) has the molecular formula C16H23N6O4+ and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid
PubChem CID144790778
Molecular FormulaC16H23N6O4+
Molecular Weight363.40 g/mol
Exact Mass363.18
IUPAC Name4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC([NH+]2N=C(C(=O)O)c3c(N)ncnc32)C1
InChIInChI=1S/C16H22N6O4/c1-16(2,3)26-15(25)21-6-4-5-9(7-21)22-13-10(11(20-22)14(23)24)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H,23,24)(H2,17,18,19)/p+1
InChIKeySGEYFVIZTLHOSZ-UHFFFAOYSA-O
XLogP-0.22
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid?
The IUPAC name of 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid (CID 144790778) is 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC([NH+]2N=C(C(=O)O)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid?
The InChIKey is SGEYFVIZTLHOSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N6O4/c1-16(2,3)26-15(25)21-6-4-5-9(7-21)22-13-10(11(20-22)14(23)24)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H,23,24)(H2,17,18,19)/p+1.
What are the key properties of 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid?
4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 144790778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).