1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H29N5O — CID 137261091

IUPAC1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCCC3CCCCC3)nc21
InChIInChI=1S/C18H29N5O/c1-18(2,3)23-15-14(12-20-23)16(24)22-17(21-15)19-11-7-10-13-8-5-4-6-9-13/h12-13H,4-11H2,1-3H3,(H2,19,21,22,24)
InChIKeyWGEYDWPRRFGJMS-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.65
Rot. Bonds5

About 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261091) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261091
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCCC3CCCCC3)nc21
InChIInChI=1S/C18H29N5O/c1-18(2,3)23-15-14(12-20-23)16(24)22-17(21-15)19-11-7-10-13-8-5-4-6-9-13/h12-13H,4-11H2,1-3H3,(H2,19,21,22,24)
InChIKeyWGEYDWPRRFGJMS-UHFFFAOYSA-N
XLogP3.65
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-6-[4-[(2S)-2-methylpiperidin-1-yl]butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136681321
1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261164
1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136523181
2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(cyclopropylmethyl)acetamide
CID 137262172
1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261105
1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261036
1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260973
1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137267771
1-tert-butyl-6-[[(1S)-cyclohex-2-en-1-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136706869
1-tert-butyl-6-[(1-methoxycyclobutyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137273788
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260867
1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261058

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261091) is 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCCCC3CCCCC3)nc21.
What is the InChIKey of 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WGEYDWPRRFGJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-18(2,3)23-15-14(12-20-23)16(24)22-17(21-15)19-11-7-10-13-8-5-4-6-9-13/h12-13H,4-11H2,1-3H3,(H2,19,21,22,24).
What are the key properties of 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 331.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).