1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H32N6O — CID 137261164

IUPAC1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCN(CCCCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1
InChIInChI=1S/C19H32N6O/c1-14-7-11-24(12-8-14)10-6-5-9-20-18-22-16-15(17(26)23-18)13-21-25(16)19(2,3)4/h13-14H,5-12H2,1-4H3,(H2,20,22,23,26)
InChIKeyBHTGJRMERARUHL-UHFFFAOYSA-N
MW360.51 g/mol
LogP2.80
Rot. Bonds6

About 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261164) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261164
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCN(CCCCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1
InChIInChI=1S/C19H32N6O/c1-14-7-11-24(12-8-14)10-6-5-9-20-18-22-16-15(17(26)23-18)13-21-25(16)19(2,3)4/h13-14H,5-12H2,1-4H3,(H2,20,22,23,26)
InChIKeyBHTGJRMERARUHL-UHFFFAOYSA-N
XLogP2.80
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261164) is 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC1CCN(CCCCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1.
What is the InChIKey of 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BHTGJRMERARUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-14-7-11-24(12-8-14)10-6-5-9-20-18-22-16-15(17(26)23-18)13-21-25(16)19(2,3)4/h13-14H,5-12H2,1-4H3,(H2,20,22,23,26).
What are the key properties of 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 360.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).