3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine

C17H20ClN7 — CID 130431702

IUPAC3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1ncnc2c1c(Nc1cccc(Cl)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H20ClN7/c18-12-2-1-3-13(8-12)23-16-14-15(19)21-10-22-17(14)25(24-16)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H,23,24)(H2,19,21,22)
InChIKeyIJJLABCMFRRRHJ-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.81
Rot. Bonds4

About 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine

3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 130431702) has the molecular formula C17H20ClN7 and a molecular weight of 357.85 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID130431702
Molecular FormulaC17H20ClN7
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Name3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1ncnc2c1c(Nc1cccc(Cl)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H20ClN7/c18-12-2-1-3-13(8-12)23-16-14-15(19)21-10-22-17(14)25(24-16)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H,23,24)(H2,19,21,22)
InChIKeyIJJLABCMFRRRHJ-UHFFFAOYSA-N
XLogP2.81
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 130431702) is 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine is Nc1ncnc2c1c(Nc1cccc(Cl)c1)nn2CC1CCNCC1.
What is the InChIKey of 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is IJJLABCMFRRRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7/c18-12-2-1-3-13(8-12)23-16-14-15(19)21-10-22-17(14)25(24-16)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H,23,24)(H2,19,21,22).
What are the key properties of 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 357.85 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 130431702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).