1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide

C86H85N43O4S3 — CID 160620744

About 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide

1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide (PubChem CID 160620744) has the molecular formula C86H85N43O4S3 and a molecular weight of 1881.12 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide
• PubChem CID: 160620744
• Molecular Formula: C86H85N43O4S3
• Molecular Weight: 1881.12 g/mol
• Exact Mass: 1879.69
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide
• SMILES: CNc1nc(N2CCCC2)nc(N2CCCC2)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1.CNc1nc(NC(C)=O)nc(Nc2ccccc2)c1/N=N/c1c(C(=O)OC)cnn1-c1nc2ccccc2s1.CNc1nc(NC)c(/N=N/c2c(C#N)cnn2-c2nccs2)c(Nc2ncccn2)n1.Cc1cc(N2CCCC2)nc(Nc2ccccn2)c1/N=N/c1c(C(N)=O)cnn1C
• InChI: InChI=1S/C25H22N10O3S.C24H25N11S.C20H23N9O.C17H15N13S/c1-14(36)28-24-31-20(26-2)19(21(32-24)29-15-9-5-4-6-10-15)33-34-22-16(23(37)38-3)13-27-35(22)25-30-17-11-7-8-12-18(17)39-25;1-26-20-19(22(33-10-4-5-11-33)30-23(29-20)34-12-6-7-13-34)31-32-21-16(14-25)15-27-35(21)24-28-17-8-2-3-9-18(17)36-24;1-13-11-16(29-9-5-6-10-29)25-19(24-15-7-3-4-8-22-15)17(13)26-27-20-14(18(21)30)12-23-28(20)2;1-19-12-11(13(26-15(20-2)25-12)27-16-21-4-3-5-22-16)28-29-14-10(8-18)9-24-30(14)17-23-6-7-31-17/h4-13H,1-3H3,(H3,26,28,29,31,32,36);2-3,8-9,15H,4-7,10-13H2,1H3,(H,26,29,30);3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,21,30)(H,22,24,25);3-7,9H,1-2H3,(H3,19,20,21,22,25,26,27)/b34-33+;32-31+;27-26+;29-28+
• InChIKey: RGQZZODDIJLJJQ-UGKZSPSJSA-N
• XLogP: 16.42
• TPSA: 577.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1881.12
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide (CID 160620744) is 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide is CNc1nc(N2CCCC2)nc(N2CCCC2)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1.CNc1nc(NC(C)=O)nc(Nc2ccccc2)c1/N=N/c1c(C(=O)OC)cnn1-c1nc2ccccc2s1.CNc1nc(NC)c(/N=N/c2c(C#N)cnn2-c2nccs2)c(Nc2ncccn2)n1.Cc1cc(N2CCCC2)nc(Nc2ccccn2)c1/N=N/c1c(C(N)=O)cnn1C.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide?

The InChIKey is RGQZZODDIJLJJQ-UGKZSPSJSA-N. The full InChI is InChI=1S/C25H22N10O3S.C24H25N11S.C20H23N9O.C17H15N13S/c1-14(36)28-24-31-20(26-2)19(21(32-24)29-15-9-5-4-6-10-15)33-34-22-16(23(37)38-3)13-27-35(22)25-30-17-11-7-8-12-18(17)39-25;1-26-20-19(22(33-10-4-5-11-33)30-23(29-20)34-12-6-7-13-34)31-32-21-16(14-25)15-27-35(21)24-28-17-8-2-3-9-18(17)36-24;1-13-11-16(29-9-5-6-10-29)25-19(24-15-7-3-4-8-22-15)17(13)26-27-20-14(18(21)30)12-23-28(20)2;1-19-12-11(13(26-15(20-2)25-12)27-16-21-4-3-5-22-16)28-29-14-10(8-18)9-24-30(14)17-23-6-7-31-17/h4-13H,1-3H3,(H3,26,28,29,31,32,36);2-3,8-9,15H,4-7,10-13H2,1H3,(H,26,29,30);3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,21,30)(H,22,24,25);3-7,9H,1-2H3,(H3,19,20,21,22,25,26,27)/b34-33+;32-31+;27-26+;29-28+.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide?

1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide has a molecular weight of 1881.12 g/mol, XLogP of 16.42, 27 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 160620744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).