3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C19H21N7S — CID 130431666

IUPAC3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1c[nH]c3ccccc13)nn2CC1CCNCC1
InChIInChI=1S/C19H21N7S/c20-17-16-18(24-11-23-17)26(10-12-5-7-21-8-6-12)25-19(16)27-15-9-22-14-4-2-1-3-13(14)15/h1-4,9,11-12,21-22H,5-8,10H2,(H2,20,23,24)
InChIKeyBQQRWRVLYHDMQC-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.04
Rot. Bonds4

About 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431666) has the molecular formula C19H21N7S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431666
Molecular FormulaC19H21N7S
Molecular Weight379.49 g/mol
Exact Mass379.16
IUPAC Name3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1c[nH]c3ccccc13)nn2CC1CCNCC1
InChIInChI=1S/C19H21N7S/c20-17-16-18(24-11-23-17)26(10-12-5-7-21-8-6-12)25-19(16)27-15-9-22-14-4-2-1-3-13(14)15/h1-4,9,11-12,21-22H,5-8,10H2,(H2,20,23,24)
InChIKeyBQQRWRVLYHDMQC-UHFFFAOYSA-N
XLogP3.04
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431666) is 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Sc1c[nH]c3ccccc13)nn2CC1CCNCC1.
What is the InChIKey of 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BQQRWRVLYHDMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S/c20-17-16-18(24-11-23-17)26(10-12-5-7-21-8-6-12)25-19(16)27-15-9-22-14-4-2-1-3-13(14)15/h1-4,9,11-12,21-22H,5-8,10H2,(H2,20,23,24).
What are the key properties of 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 379.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).