3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C18H22N6S — CID 130434411

IUPAC3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(Sc2nn(CC3CCNCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C18H22N6S/c1-12-3-2-4-14(9-12)25-18-15-16(19)21-11-22-17(15)24(23-18)10-13-5-7-20-8-6-13/h2-4,9,11,13,20H,5-8,10H2,1H3,(H2,19,21,22)
InChIKeyJBBMCVYXSKRHOX-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.87
Rot. Bonds4

About 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130434411) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130434411
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(Sc2nn(CC3CCNCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C18H22N6S/c1-12-3-2-4-14(9-12)25-18-15-16(19)21-11-22-17(15)24(23-18)10-13-5-7-20-8-6-13/h2-4,9,11,13,20H,5-8,10H2,1H3,(H2,19,21,22)
InChIKeyJBBMCVYXSKRHOX-UHFFFAOYSA-N
XLogP2.87
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130434411) is 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc(Sc2nn(CC3CCNCC3)c3ncnc(N)c23)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JBBMCVYXSKRHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-12-3-2-4-14(9-12)25-18-15-16(19)21-11-22-17(15)24(23-18)10-13-5-7-20-8-6-13/h2-4,9,11,13,20H,5-8,10H2,1H3,(H2,19,21,22).
What are the key properties of 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 354.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130434411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).