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

Name: 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)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)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159500357) has the molecular formula C63H56Cl2N28O3S and a molecular weight of 1356.31 g/mol. Its IUPAC name is 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID	159500357
Molecular Formula	C63H56Cl2N28O3S
Molecular Weight	1356.31 g/mol
Exact Mass	1354.42
IUPAC Name	3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	Cc1nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2[nH]1.Cn1nc(-c2cc(O)ccc2Cl)c2c(N)ncnc21.Cn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21.Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21.Cn1nc(-c2csc(CO)c2)c2c(N)ncnc21
InChI	InChI=1S/C14H13N7.C14H12N6.2C12H10ClN5O.C11H11N5OS/c1-7-18-9-4-3-8(5-10(9)19-7)12-11-13(15)16-6-17-14(11)21(2)20-12;1-20-14-11(13(15)17-7-18-14)12(19-20)9-3-2-8-4-5-16-10(8)6-9;1-18-12-9(11(14)15-5-16-12)10(17-18)7-4-6(19)2-3-8(7)13;1-18-12-9(11(14)15-5-16-12)10(17-18)6-2-3-7(13)8(19)4-6;1-16-11-8(10(12)13-5-14-11)9(15-16)6-2-7(3-17)18-4-6/h3-6H,1-2H3,(H,18,19)(H2,15,16,17);2-7,16H,1H3,(H2,15,17,18);2*2-5,19H,1H3,(H2,14,15,16);2,4-5,17H,3H2,1H3,(H2,12,13,14)
InChIKey	LZHPHQSRILSLFK-UHFFFAOYSA-N
XLogP	9.00
TPSA	453.26 Å²
H-Bond Donors	10
H-Bond Acceptors	30
Rotatable Bonds	6
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1356.31
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Analyze 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)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)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159500357) is 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2[nH]1.Cn1nc(-c2cc(O)ccc2Cl)c2c(N)ncnc21.Cn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21.Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21.Cn1nc(-c2csc(CO)c2)c2c(N)ncnc21.

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

The InChIKey is LZHPHQSRILSLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7.C14H12N6.2C12H10ClN5O.C11H11N5OS/c1-7-18-9-4-3-8(5-10(9)19-7)12-11-13(15)16-6-17-14(11)21(2)20-12;1-20-14-11(13(15)17-7-18-14)12(19-20)9-3-2-8-4-5-16-10(8)6-9;1-18-12-9(11(14)15-5-16-12)10(17-18)7-4-6(19)2-3-8(7)13;1-18-12-9(11(14)15-5-16-12)10(17-18)6-2-3-7(13)8(19)4-6;1-16-11-8(10(12)13-5-14-11)9(15-16)6-2-7(3-17)18-4-6/h3-6H,1-2H3,(H,18,19)(H2,15,16,17);2-7,16H,1H3,(H2,15,17,18);2*2-5,19H,1H3,(H2,14,15,16);2,4-5,17H,3H2,1H3,(H2,12,13,14).

What are the key properties of 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)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)-4-chlorophenol;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol;[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methanol;3-(1H-indol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159500357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).