1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H21N5O — CID 136706869

IUPAC1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N[C@@H]3C=CCCC3)nc21
InChIInChI=1S/C15H21N5O/c1-15(2,3)20-12-11(9-16-20)13(21)19-14(18-12)17-10-7-5-4-6-8-10/h5,7,9-10H,4,6,8H2,1-3H3,(H2,17,18,19,21)/t10-/m1/s1
InChIKeyWQVPWSLJAMGAOX-SNVBAGLBSA-N
MW287.37 g/mol
LogP2.40
Rot. Bonds2

About 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136706869) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136706869
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N[C@@H]3C=CCCC3)nc21
InChIInChI=1S/C15H21N5O/c1-15(2,3)20-12-11(9-16-20)13(21)19-14(18-12)17-10-7-5-4-6-8-10/h5,7,9-10H,4,6,8H2,1-3H3,(H2,17,18,19,21)/t10-/m1/s1
InChIKeyWQVPWSLJAMGAOX-SNVBAGLBSA-N
XLogP2.40
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136706869) is 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(N[C@@H]3C=CCCC3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WQVPWSLJAMGAOX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N5O/c1-15(2,3)20-12-11(9-16-20)13(21)19-14(18-12)17-10-7-5-4-6-8-10/h5,7,9-10H,4,6,8H2,1-3H3,(H2,17,18,19,21)/t10-/m1/s1.
What are the key properties of 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 287.37 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136706869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).