3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C26H31N7O2S — CID 58290870

IUPAC3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1[nH]nc2nc(Nc3ccc(C4CCNCC4)cc3)nc(Nc3ccccc3S(=O)(=O)C(C)C)c12
InChIInChI=1S/C26H31N7O2S/c1-16(2)36(34,35)22-7-5-4-6-21(22)29-24-23-17(3)32-33-25(23)31-26(30-24)28-20-10-8-18(9-11-20)19-12-14-27-15-13-19/h4-11,16,19,27H,12-15H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyXKLOGYWLPCUNTE-UHFFFAOYSA-N
MW505.65 g/mol
LogP4.80
Rot. Bonds7

About 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 58290870) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID58290870
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1[nH]nc2nc(Nc3ccc(C4CCNCC4)cc3)nc(Nc3ccccc3S(=O)(=O)C(C)C)c12
InChIInChI=1S/C26H31N7O2S/c1-16(2)36(34,35)22-7-5-4-6-21(22)29-24-23-17(3)32-33-25(23)31-26(30-24)28-20-10-8-18(9-11-20)19-12-14-27-15-13-19/h4-11,16,19,27H,12-15H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyXKLOGYWLPCUNTE-UHFFFAOYSA-N
XLogP4.80
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 58290870) is 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1[nH]nc2nc(Nc3ccc(C4CCNCC4)cc3)nc(Nc3ccccc3S(=O)(=O)C(C)C)c12.
What is the InChIKey of 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is XKLOGYWLPCUNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-16(2)36(34,35)22-7-5-4-6-21(22)29-24-23-17(3)32-33-25(23)31-26(30-24)28-20-10-8-18(9-11-20)19-12-14-27-15-13-19/h4-11,16,19,27H,12-15H2,1-3H3,(H3,28,29,30,31,32,33).
What are the key properties of 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 505.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 58290870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).