2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C27H33N7O2 — CID 42668130

IUPAC2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(Cc4ccccc4)c(N)c23)cc1OC
InChIInChI=1S/C27H33N7O2/c1-35-21-12-11-20(17-22(21)36-2)24-23-25(28)34(18-19-9-5-3-6-10-19)32-26(23)31-27(30-24)29-13-16-33-14-7-4-8-15-33/h3,5-6,9-12,17H,4,7-8,13-16,18,28H2,1-2H3,(H,29,31,32)
InChIKeyJNIXPGPNMIQEHX-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.04
Rot. Bonds9

About 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668130) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668130
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(Cc4ccccc4)c(N)c23)cc1OC
InChIInChI=1S/C27H33N7O2/c1-35-21-12-11-20(17-22(21)36-2)24-23-25(28)34(18-19-9-5-3-6-10-19)32-26(23)31-27(30-24)29-13-16-33-14-7-4-8-15-33/h3,5-6,9-12,17H,4,7-8,13-16,18,28H2,1-2H3,(H,29,31,32)
InChIKeyJNIXPGPNMIQEHX-UHFFFAOYSA-N
XLogP4.04
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668130) is 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(Cc4ccccc4)c(N)c23)cc1OC.
What is the InChIKey of 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is JNIXPGPNMIQEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-35-21-12-11-20(17-22(21)36-2)24-23-25(28)34(18-19-9-5-3-6-10-19)32-26(23)31-27(30-24)29-13-16-33-14-7-4-8-15-33/h3,5-6,9-12,17H,4,7-8,13-16,18,28H2,1-2H3,(H,29,31,32).
What are the key properties of 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 487.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3,4-dimethoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).