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

C20H17FN6O — CID 144832407

IUPAC3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-n2ccc3cc(F)c(OC4=CC=CCC4)cc32)c2c(N)ncnc21
InChIInChI=1S/C20H17FN6O/c1-26-19-17(18(22)23-11-24-19)20(25-26)27-8-7-12-9-14(21)16(10-15(12)27)28-13-5-3-2-4-6-13/h2-3,5,7-11H,4,6H2,1H3,(H2,22,23,24)
InChIKeyIWTGDCRUDBRJOM-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.64
Rot. Bonds3

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

3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 144832407) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID144832407
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-n2ccc3cc(F)c(OC4=CC=CCC4)cc32)c2c(N)ncnc21
InChIInChI=1S/C20H17FN6O/c1-26-19-17(18(22)23-11-24-19)20(25-26)27-8-7-12-9-14(21)16(10-15(12)27)28-13-5-3-2-4-6-13/h2-3,5,7-11H,4,6H2,1H3,(H2,22,23,24)
InChIKeyIWTGDCRUDBRJOM-UHFFFAOYSA-N
XLogP3.64
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 144832407) is 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[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-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(-n2ccc3cc(F)c(OC4=CC=CCC4)cc32)c2c(N)ncnc21.
What is the InChIKey of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IWTGDCRUDBRJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-26-19-17(18(22)23-11-24-19)20(25-26)27-8-7-12-9-14(21)16(10-15(12)27)28-13-5-3-2-4-6-13/h2-3,5,7-11H,4,6H2,1H3,(H2,22,23,24).
What are the key properties of 3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-cyclohexa-1,3-dien-1-yloxy-5-fluoroindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 376.40 g/mol, XLogP of 3.64, 3 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-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144832407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).