1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H29N5O — CID 137262946

IUPAC1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)CCCC(C)Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C17H29N5O/c1-11(2)8-7-9-12(3)19-16-20-14-13(15(23)21-16)10-18-22(14)17(4,5)6/h10-12H,7-9H2,1-6H3,(H2,19,20,21,23)
InChIKeyBUTZFIZLYLOLBS-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.50
Rot. Bonds6

About 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137262946) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137262946
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)CCCC(C)Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C17H29N5O/c1-11(2)8-7-9-12(3)19-16-20-14-13(15(23)21-16)10-18-22(14)17(4,5)6/h10-12H,7-9H2,1-6H3,(H2,19,20,21,23)
InChIKeyBUTZFIZLYLOLBS-UHFFFAOYSA-N
XLogP3.50
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137262946) is 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)CCCC(C)Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BUTZFIZLYLOLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-11(2)8-7-9-12(3)19-16-20-14-13(15(23)21-16)10-18-22(14)17(4,5)6/h10-12H,7-9H2,1-6H3,(H2,19,20,21,23).
What are the key properties of 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 319.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137262946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).