(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide

C114H102ClF3N28O8S2 — CID 160313800

About (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide (PubChem CID 160313800) has the molecular formula C114H102ClF3N28O8S2 and a molecular weight of 2148.80 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 160313800
• Molecular Formula: C114H102ClF3N28O8S2
• Molecular Weight: 2148.80 g/mol
• Exact Mass: 2147.76
• IUPAC Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide
• SMILES: CC1=C(NC(=C1CCC(=O)N2CCCC2)C)/C=C\3/C4=C(NC3=O)N=CN=C4NC5=CC(=C(C=C5)F)Cl.CNC1=NC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=CC(=NC4=C3CC(=O)N4)NC.CNC1=NC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=C4CC(=O)NC4=NC(=N3)NC.CN1C(=C(N=C1C2=CC=C(C=C2)SC)C3=CC=C(C=C3)F)C4=C5CC(=O)NC5=NC=C4.CN1C(=C(N=C1C2=CC=C(C=C2)SC)C3=CC=C(C=C3)F)C4=C5CC(=O)NC5=NC=N4
• InChI: InChI=1S/C26H26ClFN6O2.C24H19FN4OS.C23H18FN5OS.C21H20N6O2.C20H19N7O2/c1-14-17(6-8-22(35)34-9-3-4-10-34)15(2)31-21(14)12-18-23-24(29-13-30-25(23)33-26(18)36)32-16-5-7-20(28)19(27)11-16;1-29-22(18-11-12-26-23-19(18)13-20(30)27-23)21(14-3-7-16(25)8-4-14)28-24(29)15-5-9-17(31-2)10-6-15;1-29-21(20-17-11-18(30)27-22(17)26-12-25-20)19(13-3-7-15(24)8-4-13)28-23(29)14-5-9-16(31-2)10-6-14;1-22-17-7-6-13(11-24-17)21(29)25-14-5-3-4-12(8-14)15-9-18(23-2)26-20-16(15)10-19(28)27-20;1-21-15-7-6-12(10-23-15)19(29)24-13-5-3-4-11(8-13)17-14-9-16(28)25-18(14)27-20(22-2)26-17/h5,7,11-13,31H,3-4,6,8-10H2,1-2H3,(H2,29,30,32,33,36);3-12H,13H2,1-2H3,(H,26,27,30);3-10,12H,11H2,1-2H3,(H,25,26,27,30);3-9,11H,10H2,1-2H3,(H,22,24)(H,25,29)(H2,23,26,27,28);3-8,10H,9H2,1-2H3,(H,21,23)(H,24,29)(H2,22,25,26,27,28)/b18-12-
• InChIKey: PUPHEODNJYWLAG-QBRLXWTBSA-N
• XLogP: —
• TPSA: 515.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: 3340

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide (CID 160313800) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide is CC1=C(NC(=C1CCC(=O)N2CCCC2)C)/C=C\3/C4=C(NC3=O)N=CN=C4NC5=CC(=C(C=C5)F)Cl.CNC1=NC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=CC(=NC4=C3CC(=O)N4)NC.CNC1=NC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=C4CC(=O)NC4=NC(=N3)NC.CN1C(=C(N=C1C2=CC=C(C=C2)SC)C3=CC=C(C=C3)F)C4=C5CC(=O)NC5=NC=C4.CN1C(=C(N=C1C2=CC=C(C=C2)SC)C3=CC=C(C=C3)F)C4=C5CC(=O)NC5=NC=N4.

What is the InChIKey of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is PUPHEODNJYWLAG-QBRLXWTBSA-N. The full InChI is InChI=1S/C26H26ClFN6O2.C24H19FN4OS.C23H18FN5OS.C21H20N6O2.C20H19N7O2/c1-14-17(6-8-22(35)34-9-3-4-10-34)15(2)31-21(14)12-18-23-24(29-13-30-25(23)33-26(18)36)32-16-5-7-20(28)19(27)11-16;1-29-22(18-11-12-26-23-19(18)13-20(30)27-23)21(14-3-7-16(25)8-4-14)28-24(29)15-5-9-17(31-2)10-6-15;1-29-21(20-17-11-18(30)27-22(17)26-12-25-20)19(13-3-7-15(24)8-4-13)28-23(29)14-5-9-16(31-2)10-6-14;1-22-17-7-6-13(11-24-17)21(29)25-14-5-3-4-12(8-14)15-9-18(23-2)26-20-16(15)10-19(28)27-20;1-21-15-7-6-12(10-23-15)19(29)24-13-5-3-4-11(8-13)17-14-9-16(28)25-18(14)27-20(22-2)26-17/h5,7,11-13,31H,3-4,6,8-10H2,1-2H3,(H2,29,30,32,33,36);3-12H,13H2,1-2H3,(H,26,27,30);3-10,12H,11H2,1-2H3,(H,25,26,27,30);3-9,11H,10H2,1-2H3,(H,22,24)(H,25,29)(H2,23,26,27,28);3-8,10H,9H2,1-2H3,(H,21,23)(H,24,29)(H2,22,25,26,27,28)/b18-12-;;;;.

What are the key properties of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide?

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 2148.80 g/mol, XLogP of not available, 24 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;4-[5-(4-fluorophenyl)-3-methyl-2-(4-methylsulfanylphenyl)imidazol-4-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;6-(methylamino)-N-[3-[6-(methylamino)-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]pyridine-3-carboxamide;6-(methylamino)-N-[3-[2-(methylamino)-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 160313800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).