3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H25FN6O — CID 144832316

IUPAC3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-n1ccc3cc(F)c(OC4=CC=CCC4)cc31)nn2C1CCc2ccccc2C1
InChIInChI=1S/C29H25FN6O/c30-23-15-20-12-13-35(24(20)16-25(23)37-22-8-2-1-3-9-22)29-26-27(31)32-17-33-28(26)36(34-29)21-11-10-18-6-4-5-7-19(18)14-21/h1-2,4-8,12-13,15-17,21H,3,9-11,14H2,(H2,31,32,33)
InChIKeyYZWURWVWLPWFFP-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.83
Rot. Bonds4

About 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 144832316) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID144832316
Molecular FormulaC29H25FN6O
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-n1ccc3cc(F)c(OC4=CC=CCC4)cc31)nn2C1CCc2ccccc2C1
InChIInChI=1S/C29H25FN6O/c30-23-15-20-12-13-35(24(20)16-25(23)37-22-8-2-1-3-9-22)29-26-27(31)32-17-33-28(26)36(34-29)21-11-10-18-6-4-5-7-19(18)14-21/h1-2,4-8,12-13,15-17,21H,3,9-11,14H2,(H2,31,32,33)
InChIKeyYZWURWVWLPWFFP-UHFFFAOYSA-N
XLogP5.83
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
ML347
CID 44577753
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
Sdccggsk-0000007.P001
CID 9604943
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
(1E)-1-[(2-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895689
(1E)-1-[(3-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895690
(1E)-1-[(4-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895691
(1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91068408
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-{[4-(prop-2-en-1-yloxy)phenyl]methylidene}hydrazine
CID 91223202
N-[(E)-(2-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604942
1-(3-methoxyphenyl)-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604949

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 144832316) is 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-n1ccc3cc(F)c(OC4=CC=CCC4)cc31)nn2C1CCc2ccccc2C1.
What is the InChIKey of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YZWURWVWLPWFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O/c30-23-15-20-12-13-35(24(20)16-25(23)37-22-8-2-1-3-9-22)29-26-27(31)32-17-33-28(26)36(34-29)21-11-10-18-6-4-5-7-19(18)14-21/h1-2,4-8,12-13,15-17,21H,3,9-11,14H2,(H2,31,32,33).
What are the key properties of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 492.56 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144832316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).