2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C23H32F2N8 — CID 42669194

IUPAC2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN(C)CCN1CCN(c2nc(-c3cccc(F)c3F)c3c(N)n(C(C)(C)C)nc3n2)CC1
InChIInChI=1S/C23H32F2N8/c1-23(2,3)33-20(26)17-19(15-7-6-8-16(24)18(15)25)27-22(28-21(17)29-33)32-13-11-31(12-14-32)10-9-30(4)5/h6-8H,9-14,26H2,1-5H3
InChIKeyRLHSIGUTIIAWEY-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.79
Rot. Bonds5

About 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42669194) has the molecular formula C23H32F2N8 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42669194
Molecular FormulaC23H32F2N8
Molecular Weight458.56 g/mol
Exact Mass458.27
IUPAC Name2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN(C)CCN1CCN(c2nc(-c3cccc(F)c3F)c3c(N)n(C(C)(C)C)nc3n2)CC1
InChIInChI=1S/C23H32F2N8/c1-23(2,3)33-20(26)17-19(15-7-6-8-16(24)18(15)25)27-22(28-21(17)29-33)32-13-11-31(12-14-32)10-9-30(4)5/h6-8H,9-14,26H2,1-5H3
InChIKeyRLHSIGUTIIAWEY-UHFFFAOYSA-N
XLogP2.79
TPSA79.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42669306
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668521
4-(2,3-difluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669297
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668307
2-tert-butyl-4-phenyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807825
2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667647
2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669064
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
4-(2,3-difluorophenyl)-6-N-ethyl-6-N,2-dimethylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669304
2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807822
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668520
2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42669194) is 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is CN(C)CCN1CCN(c2nc(-c3cccc(F)c3F)c3c(N)n(C(C)(C)C)nc3n2)CC1.
What is the InChIKey of 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is RLHSIGUTIIAWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N8/c1-23(2,3)33-20(26)17-19(15-7-6-8-16(24)18(15)25)27-22(28-21(17)29-33)32-13-11-31(12-14-32)10-9-30(4)5/h6-8H,9-14,26H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 458.56 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42669194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).