7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C102H102N22O7S2 — CID 157376052

About 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 157376052) has the molecular formula C102H102N22O7S2 and a molecular weight of 1812.22 g/mol. Its IUPAC name is 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 157376052
• Molecular Formula: C102H102N22O7S2
• Molecular Weight: 1812.22 g/mol
• Exact Mass: 1810.77
• IUPAC Name: 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
• SMILES: C=C1N[C@H](C)CNc2c1sc1ccc3nc(-c4ccc(C)nc4)ccc3c21.CCOc1ccc(Nc2c(C)c(NC3CCCCC3)nc3ccnn23)cc1.C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1.C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Cc4nc(C(=O)NCCN(C)C)cs4)cc3c21.Cc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1
• InChI: InChI=1S/C22H25N5O3S.C22H20N4S.C21H27N5O.C20H15N5O.C17H15N3O2/c1-12-10-24-22(30)20-19(12)14-8-13(4-5-15(14)26-20)17(28)9-18-25-16(11-31-18)21(29)23-6-7-27(2)3;1-12-4-5-15(11-23-12)17-7-6-16-18(26-17)8-9-19-20(16)21-22(27-19)14(3)25-13(2)10-24-21;1-3-27-18-11-9-17(10-12-18)24-21-15(2)20(23-16-7-5-4-6-8-16)25-19-13-14-22-26(19)21;1-12-21-7-6-19(23-12)24-15-8-14-11-22-25-20(14)16(10-15)18-9-13-4-2-3-5-17(13)26-18;1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h4-5,8,11-12,26H,6-7,9-10H2,1-3H3,(H,23,29)(H,24,30);4-9,11,13,24-25H,3,10H2,1-2H3;9-14,16,24H,3-8H2,1-2H3,(H,23,25);2-11H,1H3,(H,22,25)(H,21,23,24);2-11,19H,1H3,(H,18,20)/t12-;13-;;;11-/m01..1/s1
• InChIKey: BKIKZPUBZDLHEW-DTEIGGJRSA-N
• XLogP: 19.72
• TPSA: 371.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.22
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 157376052) is 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is C=C1N[C@H](C)CNc2c1sc1ccc3nc(-c4ccc(C)nc4)ccc3c21.CCOc1ccc(Nc2c(C)c(NC3CCCCC3)nc3ccnn23)cc1.C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1.C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Cc4nc(C(=O)NCCN(C)C)cs4)cc3c21.Cc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1.

What is the InChIKey of 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is BKIKZPUBZDLHEW-DTEIGGJRSA-N. The full InChI is InChI=1S/C22H25N5O3S.C22H20N4S.C21H27N5O.C20H15N5O.C17H15N3O2/c1-12-10-24-22(30)20-19(12)14-8-13(4-5-15(14)26-20)17(28)9-18-25-16(11-31-18)21(29)23-6-7-27(2)3;1-12-4-5-15(11-23-12)17-7-6-16-18(26-17)8-9-19-20(16)21-22(27-19)14(3)25-13(2)10-24-21;1-3-27-18-11-9-17(10-12-18)24-21-15(2)20(23-16-7-5-4-6-8-16)25-19-13-14-22-26(19)21;1-12-21-7-6-19(23-12)24-15-8-14-11-22-25-20(14)16(10-15)18-9-13-4-2-3-5-17(13)26-18;1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h4-5,8,11-12,26H,6-7,9-10H2,1-3H3,(H,23,29)(H,24,30);4-9,11,13,24-25H,3,10H2,1-2H3;9-14,16,24H,3-8H2,1-2H3,(H,23,25);2-11H,1H3,(H,22,25)(H,21,23,24);2-11,19H,1H3,(H,18,20)/t12-;13-;;;11-/m01..1/s1.

What are the key properties of 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?

7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 1812.22 g/mol, XLogP of 19.72, 22 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzofuran-2-yl)-N-(2-methylpyrimidin-4-yl)-1H-indazol-5-amine;5-N-cyclohexyl-7-N-(4-ethoxyphenyl)-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[2-(dimethylamino)ethyl]-2-[2-[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;(15R)-15-methyl-13-methylidene-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene;3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 157376052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).