1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C23H29N5O — CID 154872937

IUPAC1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(-n2ncc3c(NC4CCOC5(CCCCC5)C4)ncnc32)c1
InChIInChI=1S/C23H29N5O/c1-16-10-17(2)12-19(11-16)28-22-20(14-26-28)21(24-15-25-22)27-18-6-9-29-23(13-18)7-4-3-5-8-23/h10-12,14-15,18H,3-9,13H2,1-2H3,(H,24,25,27)
InChIKeyUJAZMFVXAKWLAH-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.73
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 154872937) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID154872937
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(-n2ncc3c(NC4CCOC5(CCCCC5)C4)ncnc32)c1
InChIInChI=1S/C23H29N5O/c1-16-10-17(2)12-19(11-16)28-22-20(14-26-28)21(24-15-25-22)27-18-6-9-29-23(13-18)7-4-3-5-8-23/h10-12,14-15,18H,3-9,13H2,1-2H3,(H,24,25,27)
InChIKeyUJAZMFVXAKWLAH-UHFFFAOYSA-N
XLogP4.73
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 154872937) is 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cc(C)cc(-n2ncc3c(NC4CCOC5(CCCCC5)C4)ncnc32)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UJAZMFVXAKWLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-16-10-17(2)12-19(11-16)28-22-20(14-26-28)21(24-15-25-22)27-18-6-9-29-23(13-18)7-4-3-5-8-23/h10-12,14-15,18H,3-9,13H2,1-2H3,(H,24,25,27).
What are the key properties of 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 391.52 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 154872937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).