2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C28H35N7O — CID 42808254

IUPAC2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCCN3CCCCC3)nc(-c3cccc(Oc4ccccc4)c3)c2c1N
InChIInChI=1S/C28H35N7O/c1-28(2,3)35-25(29)23-24(20-11-10-14-22(19-20)36-21-12-6-4-7-13-21)31-27(32-26(23)33-35)30-15-18-34-16-8-5-9-17-34/h4,6-7,10-14,19H,5,8-9,15-18,29H2,1-3H3,(H,30,32,33)
InChIKeyJSFHSQZEJRLIOE-UHFFFAOYSA-N
MW485.64 g/mol
LogP5.52
Rot. Bonds7

About 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42808254) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42808254
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCCN3CCCCC3)nc(-c3cccc(Oc4ccccc4)c3)c2c1N
InChIInChI=1S/C28H35N7O/c1-28(2,3)35-25(29)23-24(20-11-10-14-22(19-20)36-21-12-6-4-7-13-21)31-27(32-26(23)33-35)30-15-18-34-16-8-5-9-17-34/h4,6-7,10-14,19H,5,8-9,15-18,29H2,1-3H3,(H,30,32,33)
InChIKeyJSFHSQZEJRLIOE-UHFFFAOYSA-N
XLogP5.52
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667637
2-methyl-6-N-(2-morpholin-4-ylethyl)-4-(3-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808508
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668968
2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669543
4-(3-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668955
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668636
4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668656
2-tert-butyl-6-N-(cyclopropylmethyl)-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667648
2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668016
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668159
2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667649
4-(3-fluorophenyl)-2-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668934

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42808254) is 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)(C)n1nc2nc(NCCN3CCCCC3)nc(-c3cccc(Oc4ccccc4)c3)c2c1N.
What is the InChIKey of 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is JSFHSQZEJRLIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-28(2,3)35-25(29)23-24(20-11-10-14-22(19-20)36-21-12-6-4-7-13-21)31-27(32-26(23)33-35)30-15-18-34-16-8-5-9-17-34/h4,6-7,10-14,19H,5,8-9,15-18,29H2,1-3H3,(H,30,32,33).
What are the key properties of 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 485.64 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42808254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).