(5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C101H111Cl3F3N29O14 — CID 158404346

About (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

(5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 158404346) has the molecular formula C101H111Cl3F3N29O14 and a molecular weight of 2118.54 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 158404346
• Molecular Formula: C101H111Cl3F3N29O14
• Molecular Weight: 2118.54 g/mol
• Exact Mass: 2115.79
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: CCN(CC)CCCc1ccc(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)[nH]1.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)O)c[nH]3)c3c2nc(N)nc3C(F)(F)F)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCN(CCO)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)N4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C27H31ClN8O4.C27H34ClN7O2.C25H27ClN8O4.C22H19F3N6O4/c1-15-13-30-20(16(2)22(15)40-3)14-36-24-21(23(28)32-27(29)33-24)18(25(36)38)12-17-4-5-19(31-17)26(39)35-8-6-34(7-9-35)10-11-37;1-6-34(7-2)12-8-9-18-10-11-19(31-18)13-20-22-24(28)32-27(29)33-25(22)35(26(20)36)15-21-17(4)23(37-5)16(3)14-30-21;1-12-9-28-17(13(2)20(12)38-3)11-34-22-19(21(26)31-25(27)32-22)15(23(34)36)8-18-29-10-16(30-18)24(37)33-6-4-14(35)5-7-33;1-9-6-28-14(10(2)16(9)35-3)8-31-18-15(17(22(23,24)25)29-21(26)30-18)13(19(31)32)5-12-4-11(7-27-12)20(33)34/h4-5,12-13,31,37H,6-11,14H2,1-3H3,(H2,29,32,33);10-11,13-14,31H,6-9,12,15H2,1-5H3,(H2,29,32,33);8-10,14,35H,4-7,11H2,1-3H3,(H,29,30)(H2,27,31,32);4-7,27H,8H2,1-3H3,(H,33,34)(H2,26,29,30)/b18-12-;20-13-;15-8-;13-5-
• InChIKey: GYMLLNNMYJSNFD-VVBKOEDISA-N
• XLogP: 11.67
• TPSA: 577.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.54
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 158404346) is (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is CCN(CC)CCCc1ccc(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)[nH]1.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)O)c[nH]3)c3c2nc(N)nc3C(F)(F)F)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCN(CCO)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)N4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is GYMLLNNMYJSNFD-VVBKOEDISA-N. The full InChI is InChI=1S/C27H31ClN8O4.C27H34ClN7O2.C25H27ClN8O4.C22H19F3N6O4/c1-15-13-30-20(16(2)22(15)40-3)14-36-24-21(23(28)32-27(29)33-24)18(25(36)38)12-17-4-5-19(31-17)26(39)35-8-6-34(7-9-35)10-11-37;1-6-34(7-2)12-8-9-18-10-11-19(31-18)13-20-22-24(28)32-27(29)33-25(22)35(26(20)36)15-21-17(4)23(37-5)16(3)14-30-21;1-12-9-28-17(13(2)20(12)38-3)11-34-22-19(21(26)31-25(27)32-22)15(23(34)36)8-18-29-10-16(30-18)24(37)33-6-4-14(35)5-7-33;1-9-6-28-14(10(2)16(9)35-3)8-31-18-15(17(22(23,24)25)29-21(26)30-18)13(19(31)32)5-12-4-11(7-27-12)20(33)34/h4-5,12-13,31,37H,6-11,14H2,1-3H3,(H2,29,32,33);10-11,13-14,31H,6-9,12,15H2,1-5H3,(H2,29,32,33);8-10,14,35H,4-7,11H2,1-3H3,(H,29,30)(H2,27,31,32);4-7,27H,8H2,1-3H3,(H,33,34)(H2,26,29,30)/b18-12-;20-13-;15-8-;13-5-.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

(5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 2118.54 g/mol, XLogP of 11.67, 27 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[5-[3-(diethylamino)propyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-(4-hydroxypiperidine-1-carbonyl)-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 158404346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).