(5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C50H58Cl2N14O4 — CID 123496097

About (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 123496097) has the molecular formula C50H58Cl2N14O4 and a molecular weight of 990.01 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 123496097
• Molecular Formula: C50H58Cl2N14O4
• Molecular Weight: 990.01 g/mol
• Exact Mass: 988.41
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CCC(C)C)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CCC4CCCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H30ClN7O2.C24H28ClN7O2/c1-14-11-29-19(15(2)22(14)36-3)13-34-24-21(23(27)32-26(28)33-24)18(25(34)35)10-20-30-12-17(31-20)9-8-16-6-4-5-7-16;1-12(2)6-7-15-10-28-18(29-15)8-16-19-21(25)30-24(26)31-22(19)32(23(16)33)11-17-14(4)20(34-5)13(3)9-27-17/h10-12,16H,4-9,13H2,1-3H3,(H,30,31)(H2,28,32,33);8-10,12H,6-7,11H2,1-5H3,(H,28,29)(H2,26,30,31)/b18-10-;16-8-
• InChIKey: MGFZKIQBXUNJFU-XABTVYMYSA-N
• XLogP: 8.80
• TPSA: 245.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.01
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 123496097) is (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CCC(C)C)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CCC4CCCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is MGFZKIQBXUNJFU-XABTVYMYSA-N. The full InChI is InChI=1S/C26H30ClN7O2.C24H28ClN7O2/c1-14-11-29-19(15(2)22(14)36-3)13-34-24-21(23(27)32-26(28)33-24)18(25(34)35)10-20-30-12-17(31-20)9-8-16-6-4-5-7-16;1-12(2)6-7-15-10-28-18(29-15)8-16-19-21(25)30-24(26)31-22(19)32(23(16)33)11-17-14(4)20(34-5)13(3)9-27-17/h10-12,16H,4-9,13H2,1-3H3,(H,30,31)(H2,28,32,33);8-10,12H,6-7,11H2,1-5H3,(H,28,29)(H2,26,30,31)/b18-10-;16-8-.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 990.01 g/mol, XLogP of 8.80, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[5-(2-cyclopentylethyl)-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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methylbutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 123496097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).