(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C26H28ClN7O4 — CID 58278243

About (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278243) has the molecular formula C26H28ClN7O4 and a molecular weight of 538.01 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278243
• Molecular Formula: C26H28ClN7O4
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.19
• IUPAC Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CC(=O)C4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H28ClN7O4/c1-13-10-29-18(14(2)22(13)37-3)12-34-24-21(23(27)32-26(28)33-24)17(25(34)36)9-20-30-11-16(31-20)8-19(35)15-4-6-38-7-5-15/h9-11,15H,4-8,12H2,1-3H3,(H,30,31)(H2,28,32,33)/b17-9-
• InChIKey: CSNQDZHZVWKSHM-MFOYZWKCSA-N
• XLogP: 3.08
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278243) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CC(=O)C4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is CSNQDZHZVWKSHM-MFOYZWKCSA-N. The full InChI is InChI=1S/C26H28ClN7O4/c1-13-10-29-18(14(2)22(13)37-3)12-34-24-21(23(27)32-26(28)33-24)17(25(34)36)9-20-30-11-16(31-20)8-19(35)15-4-6-38-7-5-15/h9-11,15H,4-8,12H2,1-3H3,(H,30,31)(H2,28,32,33)/b17-9-.

What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 538.01 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).