2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C81H61N25O2S4 — CID 157409488

About 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 157409488) has the molecular formula C81H61N25O2S4 and a molecular weight of 1544.82 g/mol. Its IUPAC name is 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 157409488
• Molecular Formula: C81H61N25O2S4
• Molecular Weight: 1544.82 g/mol
• Exact Mass: 1543.43
• IUPAC Name: 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(C)cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.Cc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.N#Cc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.O=C(O)c1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
• InChI: InChI=1S/C21H18N6S.C20H13N7S.C20H14N6O2S.C20H16N6S/c1-12-7-13(2)9-16(8-12)24-21-25-18-5-6-28-19(18)20(26-21)23-15-3-4-17-14(10-15)11-22-27-17;21-10-12-1-3-14(4-2-12)24-20-25-17-7-8-28-18(17)19(26-20)23-15-5-6-16-13(9-15)11-22-27-16;27-19(28)11-2-1-3-13(8-11)23-20-24-16-6-7-29-17(16)18(25-20)22-14-4-5-15-12(9-14)10-21-26-15;1-12-3-2-4-14(9-12)23-20-24-17-7-8-27-18(17)19(25-20)22-15-5-6-16-13(10-15)11-21-26-16/h3-11H,1-2H3,(H,22,27)(H2,23,24,25,26);1-9,11H,(H,22,27)(H2,23,24,25,26);1-10H,(H,21,26)(H,27,28)(H2,22,23,24,25);2-11H,1H3,(H,21,26)(H2,22,23,24,25)
• InChIKey: BOCLRFOJQFQHDM-UHFFFAOYSA-N
• XLogP: 20.71
• TPSA: 375.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1544.82
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 157409488) is 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is Cc1cc(C)cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.Cc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.N#Cc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.O=C(O)c1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.

What is the InChIKey of 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is BOCLRFOJQFQHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S.C20H13N7S.C20H14N6O2S.C20H16N6S/c1-12-7-13(2)9-16(8-12)24-21-25-18-5-6-28-19(18)20(26-21)23-15-3-4-17-14(10-15)11-22-27-17;21-10-12-1-3-14(4-2-12)24-20-25-17-7-8-28-18(17)19(26-20)23-15-5-6-16-13(9-15)11-22-27-16;27-19(28)11-2-1-3-13(8-11)23-20-24-16-6-7-29-17(16)18(25-20)22-14-4-5-15-12(9-14)10-21-26-15;1-12-3-2-4-14(9-12)23-20-24-17-7-8-27-18(17)19(25-20)22-15-5-6-16-13(10-15)11-21-26-16/h3-11H,1-2H3,(H,22,27)(H2,23,24,25,26);1-9,11H,(H,22,27)(H2,23,24,25,26);1-10H,(H,21,26)(H,27,28)(H2,22,23,24,25);2-11H,1H3,(H,21,26)(H2,22,23,24,25).

What are the key properties of 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1544.82 g/mol, XLogP of 20.71, 17 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3,5-dimethylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;3-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzoic acid;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-N-(1H-indazol-5-yl)-2-N-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 157409488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).