1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H30N6O — CID 166940606

IUPAC1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCN1CC2(CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)C1
InChIInChI=1S/C27H30N6O/c1-2-32-16-27(17-32)14-12-20(13-15-27)33-26-23(25(28)29-18-30-26)24(31-33)19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,18,20H,2,12-17H2,1H3,(H2,28,29,30)
InChIKeyVLYZERPMUYVBRX-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.30
Rot. Bonds5

About 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 166940606) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID166940606
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCN1CC2(CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)C1
InChIInChI=1S/C27H30N6O/c1-2-32-16-27(17-32)14-12-20(13-15-27)33-26-23(25(28)29-18-30-26)24(31-33)19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,18,20H,2,12-17H2,1H3,(H2,28,29,30)
InChIKeyVLYZERPMUYVBRX-UHFFFAOYSA-N
XLogP5.30
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 22346833
1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155345432
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclopentan-1-ol
CID 154638063
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479991
tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate
CID 22347293
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one
CID 178016187
1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
CID 22346902
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 141439322
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719641

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 166940606) is 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCN1CC2(CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)C1.
What is the InChIKey of 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VLYZERPMUYVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-2-32-16-27(17-32)14-12-20(13-15-27)33-26-23(25(28)29-18-30-26)24(31-33)19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,18,20H,2,12-17H2,1H3,(H2,28,29,30).
What are the key properties of 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 454.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166940606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).