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

C17H27N5O — CID 137267771

IUPAC1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCCC(Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1
InChIInChI=1S/C17H27N5O/c1-11-6-5-7-12(9-8-11)19-16-20-14-13(15(23)21-16)10-18-22(14)17(2,3)4/h10-12H,5-9H2,1-4H3,(H2,19,20,21,23)
InChIKeyYHXXARVZLVAEHH-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.26
Rot. Bonds2

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

1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137267771) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137267771
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCCC(Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1
InChIInChI=1S/C17H27N5O/c1-11-6-5-7-12(9-8-11)19-16-20-14-13(15(23)21-16)10-18-22(14)17(2,3)4/h10-12H,5-9H2,1-4H3,(H2,19,20,21,23)
InChIKeyYHXXARVZLVAEHH-UHFFFAOYSA-N
XLogP3.26
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.26
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-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137267771) is 1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC1CCCC(Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1.
What is the InChIKey of 1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YHXXARVZLVAEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-11-6-5-7-12(9-8-11)19-16-20-14-13(15(23)21-16)10-18-22(14)17(2,3)4/h10-12H,5-9H2,1-4H3,(H2,19,20,21,23).
What are the key properties of 1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 317.44 g/mol, XLogP of 3.26, 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-[(4-methylcycloheptyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137267771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).