4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

C21H18ClFN6 — CID 42669485

IUPAC4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCc4ccccc4C3)nc(-c3ccc(F)c(Cl)c3)c2c1N
InChIInChI=1S/C21H18ClFN6/c1-28-19(24)17-18(13-6-7-16(23)15(22)10-13)25-21(26-20(17)27-28)29-9-8-12-4-2-3-5-14(12)11-29/h2-7,10H,8-9,11,24H2,1H3
InChIKeyZEWWNHZXFWSREL-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.97
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42669485) has the molecular formula C21H18ClFN6 and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42669485
Molecular FormulaC21H18ClFN6
Molecular Weight408.87 g/mol
Exact Mass408.13
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCc4ccccc4C3)nc(-c3ccc(F)c(Cl)c3)c2c1N
InChIInChI=1S/C21H18ClFN6/c1-28-19(24)17-18(13-6-7-16(23)15(22)10-13)25-21(26-20(17)27-28)29-9-8-12-4-2-3-5-14(12)11-29/h2-7,10H,8-9,11,24H2,1H3
InChIKeyZEWWNHZXFWSREL-UHFFFAOYSA-N
XLogP3.97
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669507
4-(4-chlorophenyl)-2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668123
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667997
4-(2-chlorophenyl)-2-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667796
4-(4-fluorophenyl)-2-methyl-6-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667995
6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808473
4-(3-chloro-4-fluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669484
2-(2-chlorophenyl)-4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667891
4-(2,3-difluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669297
4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808410
2-(2-chlorophenyl)-4-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668625
3-(3-chloro-4-fluorophenyl)-1,4-dimethylpyrazol-5-amine
CID 82875760

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42669485) is 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is Cn1nc2nc(N3CCc4ccccc4C3)nc(-c3ccc(F)c(Cl)c3)c2c1N.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ZEWWNHZXFWSREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6/c1-28-19(24)17-18(13-6-7-16(23)15(22)10-13)25-21(26-20(17)27-28)29-9-8-12-4-2-3-5-14(12)11-29/h2-7,10H,8-9,11,24H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 408.87 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42669485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).