2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide

C108H95N41O6S4 — CID 157222321

About 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide

2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide (PubChem CID 157222321) has the molecular formula C108H95N41O6S4 and a molecular weight of 2191.50 g/mol. Its IUPAC name is 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 157222321
• Molecular Formula: C108H95N41O6S4
• Molecular Weight: 2191.50 g/mol
• Exact Mass: 2189.73
• IUPAC Name: 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Sc2nc(Nc3ncns3)c3ccccc3n2)cc1.CCN(CCc1ccccc1)c1nc(Nc2ncc[nH]2)c2ccccc2n1.CN(c1ccc2[nH]ncc2c1)c1nc(Nc2ncno2)c2ccncc2n1.COCc1cnc(Nc2ccnc(Nc3nc4ccccc4[nH]3)n2)o1.COc1cccc(Sc2nc(Nc3ncc(CC#N)[nH]3)c3ccccc3n2)c1.OCCN(c1ccccc1)c1nc(Nc2ncns2)c2[nH]ccc2n1
• InChI: InChI=1S/C21H22N6.C20H16N6OS.C18H14N6OS2.C17H13N9O.C16H15N7O2.C16H15N7OS/c1-2-27(15-12-16-8-4-3-5-9-16)21-24-18-11-7-6-10-17(18)19(26-21)25-20-22-13-14-23-20;1-27-14-5-4-6-15(11-14)28-20-24-17-8-3-2-7-16(17)18(26-20)25-19-22-12-13(23-19)9-10-21;1-11(25)21-12-6-8-13(9-7-12)26-18-22-15-5-3-2-4-14(15)16(24-18)23-17-19-10-20-27-17;1-26(11-2-3-13-10(6-11)7-20-25-13)16-22-14-8-18-5-4-12(14)15(23-16)24-17-19-9-21-27-17;1-24-9-10-8-18-16(25-10)22-13-6-7-17-14(21-13)23-15-19-11-4-2-3-5-12(11)20-15;24-9-8-23(11-4-2-1-3-5-11)15-20-12-6-7-17-13(12)14(21-15)22-16-18-10-19-25-16/h3-11,13-14H,2,12,15H2,1H3,(H2,22,23,24,25,26);2-8,11-12H,9H2,1H3,(H2,22,23,24,25,26);2-10H,1H3,(H,21,25)(H,19,20,22,23,24);2-9H,1H3,(H,20,25)(H,19,21,22,23,24);2-8H,9H2,1H3,(H3,17,18,19,20,21,22,23);1-7,10,17,24H,8-9H2,(H,18,19,20,21,22)
• InChIKey: ATDFKTBXVYCVFC-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 600.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 34
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.50
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide?

The IUPAC name of 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide (CID 157222321) is 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide?

The canonical SMILES for 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3ncns3)c3ccccc3n2)cc1.CCN(CCc1ccccc1)c1nc(Nc2ncc[nH]2)c2ccccc2n1.CN(c1ccc2[nH]ncc2c1)c1nc(Nc2ncno2)c2ccncc2n1.COCc1cnc(Nc2ccnc(Nc3nc4ccccc4[nH]3)n2)o1.COc1cccc(Sc2nc(Nc3ncc(CC#N)[nH]3)c3ccccc3n2)c1.OCCN(c1ccccc1)c1nc(Nc2ncns2)c2[nH]ccc2n1.

What is the InChIKey of 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide?

The InChIKey is ATDFKTBXVYCVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6.C20H16N6OS.C18H14N6OS2.C17H13N9O.C16H15N7O2.C16H15N7OS/c1-2-27(15-12-16-8-4-3-5-9-16)21-24-18-11-7-6-10-17(18)19(26-21)25-20-22-13-14-23-20;1-27-14-5-4-6-15(11-14)28-20-24-17-8-3-2-7-16(17)18(26-20)25-19-22-12-13(23-19)9-10-21;1-11(25)21-12-6-8-13(9-7-12)26-18-22-15-5-3-2-4-14(15)16(24-18)23-17-19-10-20-27-17;1-26(11-2-3-13-10(6-11)7-20-25-13)16-22-14-8-18-5-4-12(14)15(23-16)24-17-19-9-21-27-17;1-24-9-10-8-18-16(25-10)22-13-6-7-17-14(21-13)23-15-19-11-4-2-3-5-12(11)20-15;24-9-8-23(11-4-2-1-3-5-11)15-20-12-6-7-17-13(12)14(21-15)22-16-18-10-19-25-16/h3-11,13-14H,2,12,15H2,1H3,(H2,22,23,24,25,26);2-8,11-12H,9H2,1H3,(H2,22,23,24,25,26);2-10H,1H3,(H,21,25)(H,19,20,22,23,24);2-9H,1H3,(H,20,25)(H,19,21,22,23,24);2-8H,9H2,1H3,(H3,17,18,19,20,21,22,23);1-7,10,17,24H,8-9H2,(H,18,19,20,21,22).

What are the key properties of 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide?

2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 2191.50 g/mol, XLogP of 21.28, 34 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1H-benzimidazol-2-yl)-4-N-[5-(methoxymethyl)-1,3-oxazol-2-yl]pyrimidine-2,4-diamine;2-N-ethyl-4-N-(1H-imidazol-2-yl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine;2-N-(1H-indazol-5-yl)-2-N-methyl-4-N-(1,2,4-oxadiazol-5-yl)pyrido[3,4-d]pyrimidine-2,4-diamine;2-[2-[[2-(3-methoxyphenyl)sulfanylquinazolin-4-yl]amino]-1H-imidazol-5-yl]acetonitrile;2-(N-[4-(1,2,4-thiadiazol-5-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]anilino)ethanol;N-[4-[4-(1,2,4-thiadiazol-5-ylamino)quinazolin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 157222321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).