1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H19ClN6S — CID 108775789

IUPAC1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(-n2ncc3c(NCc4cccc(-c5nc(-c6ccccc6)cs5)c4)ncnc32)c1
InChIInChI=1S/C27H19ClN6S/c28-21-10-5-11-22(13-21)34-26-23(15-32-34)25(30-17-31-26)29-14-18-6-4-9-20(12-18)27-33-24(16-35-27)19-7-2-1-3-8-19/h1-13,15-17H,14H2,(H,29,30,31)
InChIKeyDZGVGWZKNVLIFQ-UHFFFAOYSA-N
MW495.01 g/mol
LogP6.87
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 108775789) has the molecular formula C27H19ClN6S and a molecular weight of 495.01 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID108775789
Molecular FormulaC27H19ClN6S
Molecular Weight495.01 g/mol
Exact Mass494.11
IUPAC Name1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(-n2ncc3c(NCc4cccc(-c5nc(-c6ccccc6)cs5)c4)ncnc32)c1
InChIInChI=1S/C27H19ClN6S/c28-21-10-5-11-22(13-21)34-26-23(15-32-34)25(30-17-31-26)29-14-18-6-4-9-20(12-18)27-33-24(16-35-27)19-7-2-1-3-8-19/h1-13,15-17H,14H2,(H,29,30,31)
InChIKeyDZGVGWZKNVLIFQ-UHFFFAOYSA-N
XLogP6.87
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.01
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 108777718
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
N-[(2-chlorophenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 866514
N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 108777072
3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine
CID 108775820
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
CID 108771802
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
5-methyl-1-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 108738561
1-(3-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866417

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 108775789) is 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Clc1cccc(-n2ncc3c(NCc4cccc(-c5nc(-c6ccccc6)cs5)c4)ncnc32)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DZGVGWZKNVLIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN6S/c28-21-10-5-11-22(13-21)34-26-23(15-32-34)25(30-17-31-26)29-14-18-6-4-9-20(12-18)27-33-24(16-35-27)19-7-2-1-3-8-19/h1-13,15-17H,14H2,(H,29,30,31).
What are the key properties of 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 495.01 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 108775789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).