3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158296888) has the molecular formula C54H54ClFN22O6 and a molecular weight of 1161.62 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID	158296888
Molecular Formula	C54H54ClFN22O6
Molecular Weight	1161.62 g/mol
Exact Mass	1160.43
IUPAC Name	3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILES	CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1F.COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl.COc1ncc(-c2nn(C)c3ncnc(N)c23)c(OC)n1.Cn1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChI	InChI=1S/C15H16FN5O.C14H13N5O2.C13H12ClN5O.C12H13N7O2/c1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13;1-19-14-11(13(15)16-7-17-14)12(18-19)8-2-3-9-10(6-8)21-5-4-20-9;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-4-9(20-2)8(14)5-7;1-19-10-7(9(13)15-5-16-10)8(18-19)6-4-14-12(21-3)17-11(6)20-2/h4-8H,1-3H3,(H2,17,18,19);2-3,6-7H,4-5H2,1H3,(H2,15,16,17);3-6H,1-2H3,(H2,15,16,17);4-5H,1-3H3,(H2,13,15,16)
InChIKey	GMAFNODPWLZRCA-UHFFFAOYSA-N
XLogP	6.62
TPSA	359.64 Å²
H-Bond Donors	4
H-Bond Acceptors	28
Rotatable Bonds	9
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.62
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Analyze 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 158296888) is 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1F.COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl.COc1ncc(-c2nn(C)c3ncnc(N)c23)c(OC)n1.Cn1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21.

What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is GMAFNODPWLZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O.C14H13N5O2.C13H12ClN5O.C12H13N7O2/c1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13;1-19-14-11(13(15)16-7-17-14)12(18-19)8-2-3-9-10(6-8)21-5-4-20-9;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-4-9(20-2)8(14)5-7;1-19-10-7(9(13)15-5-16-10)8(18-19)6-4-14-12(21-3)17-11(6)20-2/h4-8H,1-3H3,(H2,17,18,19);2-3,6-7H,4-5H2,1H3,(H2,15,16,17);3-6H,1-2H3,(H2,15,16,17);4-5H,1-3H3,(H2,13,15,16).

What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

Where does this data come from?

All data for 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethoxypyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158296888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).