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

C19H22N8O — CID 137270739

IUPAC1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H22N8O/c1-12(15-11-26(25-24-15)13-8-6-5-7-9-13)21-18-22-16-14(17(28)23-18)10-20-27(16)19(2,3)4/h5-12H,1-4H3,(H2,21,22,23,28)
InChIKeyLILNQEZAJHGFOH-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.63
Rot. Bonds4

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

1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137270739) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137270739
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H22N8O/c1-12(15-11-26(25-24-15)13-8-6-5-7-9-13)21-18-22-16-14(17(28)23-18)10-20-27(16)19(2,3)4/h5-12H,1-4H3,(H2,21,22,23,28)
InChIKeyLILNQEZAJHGFOH-UHFFFAOYSA-N
XLogP2.63
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137270739) is 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LILNQEZAJHGFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c1-12(15-11-26(25-24-15)13-8-6-5-7-9-13)21-18-22-16-14(17(28)23-18)10-20-27(16)19(2,3)4/h5-12H,1-4H3,(H2,21,22,23,28).
What are the key properties of 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 378.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137270739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).