2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate

C114H100FN41O7S4 — CID 159642906

About 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate

2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate (PubChem CID 159642906) has the molecular formula C114H100FN41O7S4 and a molecular weight of 2303.60 g/mol. Its IUPAC name is 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate
• PubChem CID: 159642906
• Molecular Formula: C114H100FN41O7S4
• Molecular Weight: 2303.60 g/mol
• Exact Mass: 2301.76
• IUPAC Name: 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate
• SMILES: CC(=O)Nc1ccc(Oc2nc(Nc3ncc(C)[nH]3)c3ccccc3n2)cc1.CCN(CCc1ccccc1)c1nc(Nc2ncns2)c2ccccc2n1.CN1CCN(c2cc(Nc3ncc4ccc(F)cn34)nc(N(C)c3ccc4ncsc4c3)n2)CC1.COC(=O)c1cc(Nc2ncno2)nc(Sc2ccc3[nH]ncc3c2)n1.COc1cccc(Sc2nc(Nc3ncno3)c3ccccc3n2)c1.c1ccc2[nH]c(Nc3nccc(Nc4ncc5ccccn45)n3)nc2c1
• InChI: InChI=1S/C24H24FN9S.C20H18N6O2.C20H20N6S.C18H14N8.C17H13N5O2S.C15H11N7O3S/c1-31-7-9-33(10-8-31)22-12-21(28-23-26-13-18-4-3-16(25)14-34(18)23)29-24(30-22)32(2)17-5-6-19-20(11-17)35-15-27-19;1-12-11-21-19(22-12)25-18-16-5-3-4-6-17(16)24-20(26-18)28-15-9-7-14(8-10-15)23-13(2)27;1-2-26(13-12-15-8-4-3-5-9-15)19-23-17-11-7-6-10-16(17)18(24-19)25-20-21-14-22-27-20;1-2-7-14-13(6-1)21-17(22-14)25-16-19-9-8-15(23-16)24-18-20-11-12-5-3-4-10-26(12)18;1-23-11-5-4-6-12(9-11)25-17-20-14-8-3-2-7-13(14)15(22-17)21-16-18-10-19-24-16;1-24-13(23)11-5-12(20-14-16-7-18-25-14)21-15(19-11)26-9-2-3-10-8(4-9)6-17-22-10/h3-6,11-15H,7-10H2,1-2H3,(H,26,28,29,30);3-11H,1-2H3,(H,23,27)(H2,21,22,24,25,26);3-11,14H,2,12-13H2,1H3,(H,21,22,23,24,25);1-11H,(H3,19,20,21,22,23,24,25);2-10H,1H3,(H,18,19,20,21,22);2-7H,1H3,(H,17,22)(H,16,18,19,20,21)
• InChIKey: MQOUVTNQUJSTFC-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 562.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2303.60
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate?

The IUPAC name of 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate (CID 159642906) is 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate.

What is the SMILES notation for 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate?

The canonical SMILES for 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate is CC(=O)Nc1ccc(Oc2nc(Nc3ncc(C)[nH]3)c3ccccc3n2)cc1.CCN(CCc1ccccc1)c1nc(Nc2ncns2)c2ccccc2n1.CN1CCN(c2cc(Nc3ncc4ccc(F)cn34)nc(N(C)c3ccc4ncsc4c3)n2)CC1.COC(=O)c1cc(Nc2ncno2)nc(Sc2ccc3[nH]ncc3c2)n1.COc1cccc(Sc2nc(Nc3ncno3)c3ccccc3n2)c1.c1ccc2[nH]c(Nc3nccc(Nc4ncc5ccccn45)n3)nc2c1.

What is the InChIKey of 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate?

The InChIKey is MQOUVTNQUJSTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9S.C20H18N6O2.C20H20N6S.C18H14N8.C17H13N5O2S.C15H11N7O3S/c1-31-7-9-33(10-8-31)22-12-21(28-23-26-13-18-4-3-16(25)14-34(18)23)29-24(30-22)32(2)17-5-6-19-20(11-17)35-15-27-19;1-12-11-21-19(22-12)25-18-16-5-3-4-6-17(16)24-20(26-18)28-15-9-7-14(8-10-15)23-13(2)27;1-2-26(13-12-15-8-4-3-5-9-15)19-23-17-11-7-6-10-16(17)18(24-19)25-20-21-14-22-27-20;1-2-7-14-13(6-1)21-17(22-14)25-16-19-9-8-15(23-16)24-18-20-11-12-5-3-4-10-26(12)18;1-23-11-5-4-6-12(9-11)25-17-20-14-8-3-2-7-13(14)15(22-17)21-16-18-10-19-24-16;1-24-13(23)11-5-12(20-14-16-7-18-25-14)21-15(19-11)26-9-2-3-10-8(4-9)6-17-22-10/h3-6,11-15H,7-10H2,1-2H3,(H,26,28,29,30);3-11H,1-2H3,(H,23,27)(H2,21,22,24,25,26);3-11,14H,2,12-13H2,1H3,(H,21,22,23,24,25);1-11H,(H3,19,20,21,22,23,24,25);2-10H,1H3,(H,18,19,20,21,22);2-7H,1H3,(H,17,22)(H,16,18,19,20,21).

What are the key properties of 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate?

2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate has a molecular weight of 2303.60 g/mol, XLogP of 22.41, 31 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1H-benzimidazol-2-yl)-4-N-imidazo[1,5-a]pyridin-3-ylpyrimidine-2,4-diamine;2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine;N-[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]-1,2,4-oxadiazol-5-amine;N-[4-[4-[(5-methyl-1H-imidazol-2-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide;methyl 2-(1H-indazol-5-ylsulfanyl)-6-(1,2,4-oxadiazol-5-ylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 159642906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).