3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159545612) has the molecular formula C62H54ClF2N27O3 and a molecular weight of 1298.75 g/mol. Its IUPAC name is 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID	159545612
Molecular Formula	C62H54ClF2N27O3
Molecular Weight	1298.75 g/mol
Exact Mass	1297.46
IUPAC Name	3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	Cc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2cc(O)cc(Cl)c2)c2c(N)ncnc21.Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.Cn1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.Cn1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21
InChI	InChI=1S/C13H11N7.C13H13N5.C12H10ClN5O.2C12H10FN5O/c1-20-13-10(12(14)15-6-16-13)11(19-20)7-2-3-8-5-17-18-9(8)4-7;1-8-4-3-5-9(6-8)11-10-12(14)15-7-16-13(10)18(2)17-11;21-18-12-9(11(14)15-5-16-12)10(17-18)6-2-7(13)4-8(19)3-6;1-18-12-9(11(14)15-5-16-12)10(17-18)6-2-3-8(19)7(13)4-6/h2-6H,1H3,(H,17,18)(H2,14,15,16);3-7H,1-2H3,(H2,14,15,16);32-5,19H,1H3,(H2,14,15,16)
InChIKey	METKQMMRQKBJRL-UHFFFAOYSA-N
XLogP	8.30
TPSA	437.47 Å²
H-Bond Donors	9
H-Bond Acceptors	29
Rotatable Bonds	5
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.75
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Analyze 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159545612) is 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2cc(O)cc(Cl)c2)c2c(N)ncnc21.Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.Cn1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.Cn1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21.

What is the InChIKey of 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is METKQMMRQKBJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7.C13H13N5.C12H10ClN5O.2C12H10FN5O/c1-20-13-10(12(14)15-6-16-13)11(19-20)7-2-3-8-5-17-18-9(8)4-7;1-8-4-3-5-9(6-8)11-10-12(14)15-7-16-13(10)18(2)17-11;2*1-18-12-9(11(14)15-5-16-12)10(17-18)6-2-7(13)4-8(19)3-6;1-18-12-9(11(14)15-5-16-12)10(17-18)6-2-3-8(19)7(13)4-6/h2-6H,1H3,(H,17,18)(H2,14,15,16);3-7H,1-2H3,(H2,14,15,16);3*2-5,19H,1H3,(H2,14,15,16).

What are the key properties of 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

Where does this data come from?

All data for 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-chlorophenol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol;4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol;3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159545612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).