1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H18ClN5 — CID 17017275

IUPAC1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(-n2ncc3c(Nc4cccc5c4CCCC5)ncnc32)c1
InChIInChI=1S/C21H18ClN5/c22-15-7-4-8-16(11-15)27-21-18(12-25-27)20(23-13-24-21)26-19-10-3-6-14-5-1-2-9-17(14)19/h3-4,6-8,10-13H,1-2,5,9H2,(H,23,24,26)
InChIKeyGYJPUGSFGFQCQM-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.09
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17017275) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17017275
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(-n2ncc3c(Nc4cccc5c4CCCC5)ncnc32)c1
InChIInChI=1S/C21H18ClN5/c22-15-7-4-8-16(11-15)27-21-18(12-25-27)20(23-13-24-21)26-19-10-3-6-14-5-1-2-9-17(14)19/h3-4,6-8,10-13H,1-2,5,9H2,(H,23,24,26)
InChIKeyGYJPUGSFGFQCQM-UHFFFAOYSA-N
XLogP5.09
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4121418
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate
CID 108778450
1-(3-chlorophenyl)-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017293
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017519
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 108777718
1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 17017238
N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
CID 108771802
1-(4-chlorophenyl)-N-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 5092933
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 17017275) is 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1cccc(-n2ncc3c(Nc4cccc5c4CCCC5)ncnc32)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GYJPUGSFGFQCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c22-15-7-4-8-16(11-15)27-21-18(12-25-27)20(23-13-24-21)26-19-10-3-6-14-5-1-2-9-17(14)19/h3-4,6-8,10-13H,1-2,5,9H2,(H,23,24,26).
What are the key properties of 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 375.86 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).