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

C21H29N7 — CID 42667637

IUPAC2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCCN3CCCC3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H29N7/c1-21(2,3)28-18(22)16-17(15-9-5-4-6-10-15)24-20(25-19(16)26-28)23-11-14-27-12-7-8-13-27/h4-6,9-10H,7-8,11-14,22H2,1-3H3,(H,23,25,26)
InChIKeyFQJWVNJWRJQWMH-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.34
Rot. Bonds5

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

2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667637) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667637
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCCN3CCCC3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H29N7/c1-21(2,3)28-18(22)16-17(15-9-5-4-6-10-15)24-20(25-19(16)26-28)23-11-14-27-12-7-8-13-27/h4-6,9-10H,7-8,11-14,22H2,1-3H3,(H,23,25,26)
InChIKeyFQJWVNJWRJQWMH-UHFFFAOYSA-N
XLogP3.34
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808254
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
2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667649
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668968
2-tert-butyl-4-phenyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807825
4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668656
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807941
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668636
2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667647
4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669410
4-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668004

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667637) is 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)(C)n1nc2nc(NCCN3CCCC3)nc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is FQJWVNJWRJQWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-21(2,3)28-18(22)16-17(15-9-5-4-6-10-15)24-20(25-19(16)26-28)23-11-14-27-12-7-8-13-27/h4-6,9-10H,7-8,11-14,22H2,1-3H3,(H,23,25,26).
What are the key properties of 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 379.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).