5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide

C105H119ClN32O12S4 — CID 160974512

About 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide

5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide (PubChem CID 160974512) has the molecular formula C105H119ClN32O12S4 and a molecular weight of 2185.04 g/mol. Its IUPAC name is 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide.

Molecular Properties

• Compound Name: 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide
• PubChem CID: 160974512
• Molecular Formula: C105H119ClN32O12S4
• Molecular Weight: 2185.04 g/mol
• Exact Mass: 2182.83
• IUPAC Name: 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide
• SMILES: C=C(C)c1cc(C)nc2c1CC(Cl)N2C(=O)c1ncc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)CO)cc1C.CC#Cc1ccnc2c1CCN2C(=O)c1ncc(Nc2s[nH]c(=O)c2/C(N)=N/CCC2CCOC2)cc1C.CC(=O)N(C)c1cc(C)c2ccn(C(=O)c3nc(Nc4s[nH]c(=O)c4/C(N)=N/CCc4ncc[nH]4)ccc3C)c2n1.COCC(C)c1cc(N(C)C)nc2c1CCN2C(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)C)n1
• InChI: InChI=1S/C27H28N10O3S.C27H29N7O3S.C26H34N8O3S.C25H28ClN7O3S/c1-14-5-6-19(33-26-21(25(39)35-41-26)23(28)31-9-7-18-29-10-11-30-18)32-22(14)27(40)37-12-8-17-15(2)13-20(34-24(17)37)36(4)16(3)38;1-3-4-18-6-10-30-24-20(18)7-11-34(24)27(36)22-16(2)13-19(14-31-22)32-26-21(25(35)33-38-26)23(28)29-9-5-17-8-12-37-15-17;1-14(2)28-22(27)21-24(35)32-38-25(21)30-19-9-7-8-18(29-19)26(36)34-11-10-16-17(15(3)13-37-6)12-20(33(4)5)31-23(16)34;1-11(2)16-7-13(4)30-22-17(16)8-18(26)33(22)25(36)20-12(3)6-15(9-28-20)31-24-19(23(35)32-37-24)21(27)29-14(5)10-34/h5-6,8,10-13H,7,9H2,1-4H3,(H2,28,31)(H,29,30)(H,32,33)(H,35,39);6,10,13-14,17,32H,5,7-9,11-12,15H2,1-2H3,(H2,28,29)(H,33,35);7-9,12,14-15H,10-11,13H2,1-6H3,(H2,27,28)(H,29,30)(H,32,35);6-7,9,14,18,31,34H,1,8,10H2,2-5H3,(H2,27,29)(H,32,35)
• InChIKey: SYRMDVQSNHETMO-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 610.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.04
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide?

The IUPAC name of 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide (CID 160974512) is 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide.

What is the SMILES notation for 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide?

The canonical SMILES for 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide is C=C(C)c1cc(C)nc2c1CC(Cl)N2C(=O)c1ncc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)CO)cc1C.CC#Cc1ccnc2c1CCN2C(=O)c1ncc(Nc2s[nH]c(=O)c2/C(N)=N/CCC2CCOC2)cc1C.CC(=O)N(C)c1cc(C)c2ccn(C(=O)c3nc(Nc4s[nH]c(=O)c4/C(N)=N/CCc4ncc[nH]4)ccc3C)c2n1.COCC(C)c1cc(N(C)C)nc2c1CCN2C(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)C)n1.

What is the InChIKey of 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide?

The InChIKey is SYRMDVQSNHETMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N10O3S.C27H29N7O3S.C26H34N8O3S.C25H28ClN7O3S/c1-14-5-6-19(33-26-21(25(39)35-41-26)23(28)31-9-7-18-29-10-11-30-18)32-22(14)27(40)37-12-8-17-15(2)13-20(34-24(17)37)36(4)16(3)38;1-3-4-18-6-10-30-24-20(18)7-11-34(24)27(36)22-16(2)13-19(14-31-22)32-26-21(25(35)33-38-26)23(28)29-9-5-17-8-12-37-15-17;1-14(2)28-22(27)21-24(35)32-38-25(21)30-19-9-7-8-18(29-19)26(36)34-11-10-16-17(15(3)13-37-6)12-20(33(4)5)31-23(16)34;1-11(2)16-7-13(4)30-22-17(16)8-18(26)33(22)25(36)20-12(3)6-15(9-28-20)31-24-19(23(35)32-37-24)21(27)29-14(5)10-34/h5-6,8,10-13H,7,9H2,1-4H3,(H2,28,31)(H,29,30)(H,32,33)(H,35,39);6,10,13-14,17,32H,5,7-9,11-12,15H2,1-2H3,(H2,28,29)(H,33,35);7-9,12,14-15H,10-11,13H2,1-6H3,(H2,27,28)(H,29,30)(H,32,35);6-7,9,14,18,31,34H,1,8,10H2,2-5H3,(H2,27,29)(H,32,35).

What are the key properties of 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide?

5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide has a molecular weight of 2185.04 g/mol, XLogP of 12.44, 31 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(2-chloro-6-methyl-4-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-methyl-3-pyridinyl]amino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide;5-[[6-[6-(dimethylamino)-4-(1-methoxypropan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide;N-[1-[6-[[4-[N'-[2-(1H-imidazol-2-yl)ethyl]carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]-3-methylpyridine-2-carbonyl]-4-methylpyrrolo[2,3-b]pyridin-6-yl]-N-methylacetamide;5-[[5-methyl-6-(4-prop-1-ynyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-3-pyridinyl]amino]-3-oxo-N'-[2-(oxolan-3-yl)ethyl]-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 160974512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).