2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

C24H26F2N6O — CID 42808282

IUPAC2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(CCNc2nc(-c3ccc(F)cc3F)c3c(N)n(C(C)(C)C)nc3n2)cc1
InChIInChI=1S/C24H26F2N6O/c1-24(2,3)32-21(27)19-20(17-10-7-15(25)13-18(17)26)29-23(30-22(19)31-32)28-12-11-14-5-8-16(33-4)9-6-14/h5-10,13H,11-12,27H2,1-4H3,(H,28,30,31)
InChIKeyYGRAVKLNYOTKIS-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.77
Rot. Bonds6

About 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42808282) has the molecular formula C24H26F2N6O and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42808282
Molecular FormulaC24H26F2N6O
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(CCNc2nc(-c3ccc(F)cc3F)c3c(N)n(C(C)(C)C)nc3n2)cc1
InChIInChI=1S/C24H26F2N6O/c1-24(2,3)32-21(27)19-20(17-10-7-15(25)13-18(17)26)29-23(30-22(19)31-32)28-12-11-14-5-8-16(33-4)9-6-14/h5-10,13H,11-12,27H2,1-4H3,(H,28,30,31)
InChIKeyYGRAVKLNYOTKIS-UHFFFAOYSA-N
XLogP4.77
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668772
4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667822
2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668740
4-(2-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667514
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667519
4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667543
4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668757
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808298
2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667649
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668157
6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807758

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42808282) is 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(CCNc2nc(-c3ccc(F)cc3F)c3c(N)n(C(C)(C)C)nc3n2)cc1.
What is the InChIKey of 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is YGRAVKLNYOTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O/c1-24(2,3)32-21(27)19-20(17-10-7-15(25)13-18(17)26)29-23(30-22(19)31-32)28-12-11-14-5-8-16(33-4)9-6-14/h5-10,13H,11-12,27H2,1-4H3,(H,28,30,31).
What are the key properties of 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 452.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42808282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).