2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C26H28ClN7O4 — CID 76739366

About 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 76739366) has the molecular formula C26H28ClN7O4 and a molecular weight of 538.01 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 76739366
• Molecular Formula: C26H28ClN7O4
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)C(=Cc3cc(C(=O)CN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H28ClN7O4/c1-14-10-30-19(15(2)22(14)37-3)12-34-24-21(23(27)31-26(28)32-24)18(25(34)36)9-17-8-16(11-29-17)20(35)13-33-4-6-38-7-5-33/h8-11,29H,4-7,12-13H2,1-3H3,(H2,28,31,32)
• InChIKey: GKFPXFIAWJZTIE-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 139.56 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	2.66
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 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 76739366) is 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)C(=Cc3cc(C(=O)CN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is GKFPXFIAWJZTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O4/c1-14-10-30-19(15(2)22(14)37-3)12-34-24-21(23(27)31-26(28)32-24)18(25(34)36)9-17-8-16(11-29-17)20(35)13-33-4-6-38-7-5-33/h8-11,29H,4-7,12-13H2,1-3H3,(H2,28,31,32).

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

2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 538.01 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 76739366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).