2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine — IUPAC name, SMILES, InChIKey & properties

Name: 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158299771) has the molecular formula C83H70N28O5S4 and a molecular weight of 1667.93 g/mol. Its IUPAC name is 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID	158299771
Molecular Formula	C83H70N28O5S4
Molecular Weight	1667.93 g/mol
Exact Mass	1666.50
IUPAC Name	2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	COCCn1cnc(-c2cccc(-n3ncc4c(N)ncnc43)c2)c1.Nc1ncnc2c1cnn2-c1ccc(-n2cccc2)cc1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)Cc2ccsc2)c1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)c2cccs2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccsc2)c1
InChI	InChI=1S/C18H15N5OS.C17H17N7O.C17H13N5OS.C16H13N5O2S2.C15H12N6/c19-17-16-9-22-23(18(16)21-11-20-17)14-3-1-2-12(6-14)7-15(24)8-13-4-5-25-10-13;1-25-6-5-23-9-15(21-11-23)12-3-2-4-13(7-12)24-17-14(8-22-24)16(18)19-10-20-17;18-16-13-9-21-22(17(13)20-10-19-16)12-4-1-3-11(7-12)8-14(23)15-5-2-6-24-15;17-15-14-7-20-21(16(14)19-10-18-15)12-3-1-2-11(6-12)9-25(22,23)13-4-5-24-8-13;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-11(4-6-12)20-7-1-2-8-20/h1-6,9-11H,7-8H2,(H2,19,20,21);2-4,7-11H,5-6H2,1H3,(H2,18,19,20);1-7,9-10H,8H2,(H2,18,19,20);1-8,10H,9H2,(H2,17,18,19);1-10H,(H2,16,17,18)
InChIKey	GMIXAQQFHBXRKG-UHFFFAOYSA-N
XLogP	12.23
TPSA	448.36 Å²
H-Bond Donors	5
H-Bond Acceptors	36
Rotatable Bonds	20
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.93
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Analyze 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 158299771) is 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCCn1cnc(-c2cccc(-n3ncc4c(N)ncnc43)c2)c1.Nc1ncnc2c1cnn2-c1ccc(-n2cccc2)cc1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)Cc2ccsc2)c1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)c2cccs2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccsc2)c1.

What is the InChIKey of 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is GMIXAQQFHBXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS.C17H17N7O.C17H13N5OS.C16H13N5O2S2.C15H12N6/c19-17-16-9-22-23(18(16)21-11-20-17)14-3-1-2-12(6-14)7-15(24)8-13-4-5-25-10-13;1-25-6-5-23-9-15(21-11-23)12-3-2-4-13(7-12)24-17-14(8-22-24)16(18)19-10-20-17;18-16-13-9-21-22(17(13)20-10-19-16)12-4-1-3-11(7-12)8-14(23)15-5-2-6-24-15;17-15-14-7-20-21(16(14)19-10-18-15)12-3-1-2-11(6-12)9-25(22,23)13-4-5-24-8-13;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-11(4-6-12)20-7-1-2-8-20/h1-6,9-11H,7-8H2,(H2,19,20,21);2-4,7-11H,5-6H2,1H3,(H2,18,19,20);1-7,9-10H,8H2,(H2,18,19,20);1-8,10H,9H2,(H2,17,18,19);1-10H,(H2,16,17,18).

What are the key properties of 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

Where does this data come from?

All data for 2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-2-ylethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylpropan-2-one;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158299771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).