3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159087959) has the molecular formula C78H81ClN33O4S+ and a molecular weight of 1612.25 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID	159087959
Molecular Formula	C78H81ClN33O4S+
Molecular Weight	1612.25 g/mol
Exact Mass	1610.66
IUPAC Name	3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	CCCOc1cccc(-c2nn(C)c3ncnc(N)c23)c1.COc1c(C)cc(-c2nn(C)c3ncnc(N)c23)cc1C.COc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1.Cc1noc(C)c1-c1nn(C)c2ncnc(N)c12.Cn1nc(-c2ccc(Cl)s2)c2c(N)ncnc21.Cn1nc(C2=CN=[N+](C)C2)c2c(N)ncnc21
InChI	InChI=1S/C17H15N5O.2C15H17N5O.C11H12N6O.C10H8ClN5S.C10H12N7/c1-22-17-14(16(18)19-9-20-17)15(21-22)12-4-3-11-8-13(23-2)6-5-10(11)7-12;1-8-5-10(6-9(2)13(8)21-4)12-11-14(16)17-7-18-15(11)20(3)19-12;1-3-7-21-11-6-4-5-10(8-11)13-12-14(16)17-9-18-15(12)20(2)19-13;1-5-7(6(2)18-16-5)9-8-10(12)13-4-14-11(8)17(3)15-9;1-16-10-7(9(12)13-4-14-10)8(15-16)5-2-3-6(11)17-5;1-16-4-6(3-14-16)8-7-9(11)12-5-13-10(7)17(2)15-8/h3-9H,1-2H3,(H2,18,19,20);5-7H,1-4H3,(H2,16,17,18);4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18);4H,1-3H3,(H2,12,13,14);2-4H,1H3,(H2,12,13,14);3,5H,4H2,1-2H3,(H2,11,12,13)/q;;;;;+1
InChIKey	PDRZQTZQTSRWMM-UHFFFAOYSA-N
XLogP	11.35
TPSA	486.81 Å²
H-Bond Donors	6
H-Bond Acceptors	37
Rotatable Bonds	11
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.25
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159087959) is 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCCOc1cccc(-c2nn(C)c3ncnc(N)c23)c1.COc1c(C)cc(-c2nn(C)c3ncnc(N)c23)cc1C.COc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1.Cc1noc(C)c1-c1nn(C)c2ncnc(N)c12.Cn1nc(-c2ccc(Cl)s2)c2c(N)ncnc21.Cn1nc(C2=CN=[N+](C)C2)c2c(N)ncnc21.

What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is PDRZQTZQTSRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O.2C15H17N5O.C11H12N6O.C10H8ClN5S.C10H12N7/c1-22-17-14(16(18)19-9-20-17)15(21-22)12-4-3-11-8-13(23-2)6-5-10(11)7-12;1-8-5-10(6-9(2)13(8)21-4)12-11-14(16)17-7-18-15(11)20(3)19-12;1-3-7-21-11-6-4-5-10(8-11)13-12-14(16)17-9-18-15(12)20(2)19-13;1-5-7(6(2)18-16-5)9-8-10(12)13-4-14-11(8)17(3)15-9;1-16-10-7(9(12)13-4-14-10)8(15-16)5-2-3-6(11)17-5;1-16-4-6(3-14-16)8-7-9(11)12-5-13-10(7)17(2)15-8/h3-9H,1-2H3,(H2,18,19,20);5-7H,1-4H3,(H2,16,17,18);4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18);4H,1-3H3,(H2,12,13,14);2-4H,1H3,(H2,12,13,14);3,5H,4H2,1-2H3,(H2,11,12,13)/q;;;;;+1.

What are the key properties of 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

Where does this data come from?

All data for 3-(5-chlorothiophen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxy-3,5-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-pyrazol-2-ium-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159087959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).