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

C20H23N7 — CID 130431657

IUPAC3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1c[nH]c3ccccc13)nn2CC1CCNCC1
InChIInChI=1S/C20H23N7/c21-19-18-17(9-14-10-23-16-4-2-1-3-15(14)16)26-27(20(18)25-12-24-19)11-13-5-7-22-8-6-13/h1-4,10,12-13,22-23H,5-9,11H2,(H2,21,24,25)
InChIKeySHQGTPAAFYGNKN-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.48
Rot. Bonds4

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

3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431657) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431657
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1c[nH]c3ccccc13)nn2CC1CCNCC1
InChIInChI=1S/C20H23N7/c21-19-18-17(9-14-10-23-16-4-2-1-3-15(14)16)26-27(20(18)25-12-24-19)11-13-5-7-22-8-6-13/h1-4,10,12-13,22-23H,5-9,11H2,(H2,21,24,25)
InChIKeySHQGTPAAFYGNKN-UHFFFAOYSA-N
XLogP2.48
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431657) is 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Cc1c[nH]c3ccccc13)nn2CC1CCNCC1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SHQGTPAAFYGNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7/c21-19-18-17(9-14-10-23-16-4-2-1-3-15(14)16)26-27(20(18)25-12-24-19)11-13-5-7-22-8-6-13/h1-4,10,12-13,22-23H,5-9,11H2,(H2,21,24,25).
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 361.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).