5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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

C106H119ClN34O12S4 — CID 159640656

About 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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 159640656) has the molecular formula C106H119ClN34O12S4 and a molecular weight of 2225.06 g/mol. Its IUPAC name is 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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: 159640656
• Molecular Formula: C106H119ClN34O12S4
• Molecular Weight: 2225.06 g/mol
• Exact Mass: 2222.83
• IUPAC Name: 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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: 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.Cc1cc(N(C)C)nc2c1ccn2C(=O)c1nc(Nc2s[nH]c(=O)c2/C(N)=N/CCC2CCC(=O)N2)ccc1Cl
• InChI: InChI=1S/C27H28N10O3S.C27H29N7O3S.C26H28ClN9O3S.C26H34N8O3S/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;1-13-12-18(35(2)3)33-23-15(13)9-11-36(23)26(39)21-16(27)5-6-17(31-21)32-25-20(24(38)34-40-25)22(28)29-10-8-14-4-7-19(37)30-14;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/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);5-6,9,11-12,14H,4,7-8,10H2,1-3H3,(H2,28,29)(H,30,37)(H,31,32)(H,34,38);7-9,12,14-15H,10-11,13H2,1-6H3,(H2,27,28)(H,29,30)(H,32,35)
• InChIKey: MQHTXVVEGLIKMN-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 623.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2225.06
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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 159640656) is 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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 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.Cc1cc(N(C)C)nc2c1ccn2C(=O)c1nc(Nc2s[nH]c(=O)c2/C(N)=N/CCC2CCC(=O)N2)ccc1Cl.

What is the InChIKey of 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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 MQHTXVVEGLIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N10O3S.C27H29N7O3S.C26H28ClN9O3S.C26H34N8O3S/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;1-13-12-18(35(2)3)33-23-15(13)9-11-36(23)26(39)21-16(27)5-6-17(31-21)32-25-20(24(38)34-40-25)22(28)29-10-8-14-4-7-19(37)30-14;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/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);5-6,9,11-12,14H,4,7-8,10H2,1-3H3,(H2,28,29)(H,30,37)(H,31,32)(H,34,38);7-9,12,14-15H,10-11,13H2,1-6H3,(H2,27,28)(H,29,30)(H,32,35).

What are the key properties of 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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 2225.06 g/mol, XLogP of 11.99, 32 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-6-[6-(dimethylamino)-4-methylpyrrolo[2,3-b]pyridine-1-carbonyl]-2-pyridinyl]amino]-3-oxo-N'-[2-(5-oxopyrrolidin-2-yl)ethyl]-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 159640656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).