(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one

C87H87Cl4N29O8S — CID 159662837

About (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159662837) has the molecular formula C87H87Cl4N29O8S and a molecular weight of 1840.73 g/mol. Its IUPAC name is (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 159662837
• Molecular Formula: C87H87Cl4N29O8S
• Molecular Weight: 1840.73 g/mol
• Exact Mass: 1837.58
• IUPAC Name: (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CN4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CNC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.Cc1cnc(CN2C(=O)/C(=C\c3ccc[nH]3)c3c(Cl)nc(N)nc32)cn1.Nc1nc(Cl)c2c(n1)N(Cc1ccc3ncsc3c1)C(=O)/C2=C\c1ccc[nH]1
• InChI: InChI=1S/C26H31ClN8O3.C25H29ClN8O3.C19H13ClN6OS.C17H14ClN7O/c1-13-9-30-19(14(2)22(13)38-3)12-35-24-21(23(27)33-26(28)34-24)18(25(35)37)8-20-31-11-16(32-20)10-29-15-4-6-17(36)7-5-15;1-13-9-28-18(14(2)21(13)37-3)12-34-23-20(22(26)31-25(27)32-23)17(24(34)36)8-19-29-10-15(30-19)11-33-6-4-16(35)5-7-33;20-16-15-12(7-11-2-1-5-22-11)18(27)26(17(15)25-19(21)24-16)8-10-3-4-13-14(6-10)28-9-23-13;1-9-6-22-11(7-21-9)8-25-15-13(14(18)23-17(19)24-15)12(16(25)26)5-10-3-2-4-20-10/h8-9,11,15,17,29,36H,4-7,10,12H2,1-3H3,(H,31,32)(H2,28,33,34);8-10,16,35H,4-7,11-12H2,1-3H3,(H,29,30)(H2,27,31,32);1-7,9,22H,8H2,(H2,21,24,25);2-7,20H,8H2,1H3,(H2,19,23,24)/b18-8-;17-8-;12-7-;12-5-
• InChIKey: MTAKBZSSAMKHHL-VUXHILSXSA-N
• XLogP: 11.40
• TPSA: 516.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.73
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	11
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)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one (CID 159662837) is (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CN4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CNC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.Cc1cnc(CN2C(=O)/C(=C\c3ccc[nH]3)c3c(Cl)nc(N)nc32)cn1.Nc1nc(Cl)c2c(n1)N(Cc1ccc3ncsc3c1)C(=O)/C2=C\c1ccc[nH]1.

What is the InChIKey of (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is MTAKBZSSAMKHHL-VUXHILSXSA-N. The full InChI is InChI=1S/C26H31ClN8O3.C25H29ClN8O3.C19H13ClN6OS.C17H14ClN7O/c1-13-9-30-19(14(2)22(13)38-3)12-35-24-21(23(27)33-26(28)34-24)18(25(35)37)8-20-31-11-16(32-20)10-29-15-4-6-17(36)7-5-15;1-13-9-28-18(14(2)21(13)37-3)12-34-23-20(22(26)31-25(27)32-23)17(24(34)36)8-19-29-10-15(30-19)11-33-6-4-16(35)5-7-33;20-16-15-12(7-11-2-1-5-22-11)18(27)26(17(15)25-19(21)24-16)8-10-3-4-13-14(6-10)28-9-23-13;1-9-6-22-11(7-21-9)8-25-15-13(14(18)23-17(19)24-15)12(16(25)26)5-10-3-2-4-20-10/h8-9,11,15,17,29,36H,4-7,10,12H2,1-3H3,(H,31,32)(H2,28,33,34);8-10,16,35H,4-7,11-12H2,1-3H3,(H,29,30)(H2,27,31,32);1-7,9,22H,8H2,(H2,21,24,25);2-7,20H,8H2,1H3,(H2,19,23,24)/b18-8-;17-8-;12-7-;12-5-.

What are the key properties of (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1840.73 g/mol, XLogP of 11.40, 19 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-5-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-1H-imidazol-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-hydroxypiperidin-1-yl)methyl]-1H-imidazol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(5-methylpyrazin-2-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159662837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).