3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H24N6S — CID 159989368

IUPAC3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(SC1=CCC3C=CC=CC13)nn2CC1CCNCC1
InChIInChI=1S/C20H24N6S/c21-18-17-19(24-12-23-18)26(11-13-7-9-22-10-8-13)25-20(17)27-16-6-5-14-3-1-2-4-15(14)16/h1-4,6,12-15,22H,5,7-11H2,(H2,21,23,24)
InChIKeyOGTGLPZAHPSMIN-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.15
Rot. Bonds4

About 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159989368) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID159989368
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(SC1=CCC3C=CC=CC13)nn2CC1CCNCC1
InChIInChI=1S/C20H24N6S/c21-18-17-19(24-12-23-18)26(11-13-7-9-22-10-8-13)25-20(17)27-16-6-5-14-3-1-2-4-15(14)16/h1-4,6,12-15,22H,5,7-11H2,(H2,21,23,24)
InChIKeyOGTGLPZAHPSMIN-UHFFFAOYSA-N
XLogP3.15
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159989368) is 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(SC1=CCC3C=CC=CC13)nn2CC1CCNCC1.
What is the InChIKey of 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OGTGLPZAHPSMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c21-18-17-19(24-12-23-18)26(11-13-7-9-22-10-8-13)25-20(17)27-16-6-5-14-3-1-2-4-15(14)16/h1-4,6,12-15,22H,5,7-11H2,(H2,21,23,24).
What are the key properties of 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 380.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159989368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).