2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid

C15H23N5O3 — CID 137061343

IUPAC2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H23N5O3/c1-8(2)6-10(13(22)23)17-14-18-11-9(12(21)19-14)7-16-20(11)15(3,4)5/h7-8,10H,6H2,1-5H3,(H,22,23)(H2,17,18,19,21)
InChIKeyADIWTTMRDPUEJS-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.79
Rot. Bonds5

About 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid

2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid (PubChem CID 137061343) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid
PubChem CID137061343
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H23N5O3/c1-8(2)6-10(13(22)23)17-14-18-11-9(12(21)19-14)7-16-20(11)15(3,4)5/h7-8,10H,6H2,1-5H3,(H,22,23)(H2,17,18,19,21)
InChIKeyADIWTTMRDPUEJS-UHFFFAOYSA-N
XLogP1.79
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid (CID 137061343) is 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid is CC(C)CC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
The InChIKey is ADIWTTMRDPUEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-8(2)6-10(13(22)23)17-14-18-11-9(12(21)19-14)7-16-20(11)15(3,4)5/h7-8,10H,6H2,1-5H3,(H,22,23)(H2,17,18,19,21).
What are the key properties of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 137061343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).