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

C26H26ClF2N7O3 — CID 76739265

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

2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 76739265) has the molecular formula C26H26ClF2N7O3 and a molecular weight of 557.99 g/mol. Its IUPAC name is 2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 76739265
• Molecular Formula: C26H26ClF2N7O3
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.18
• IUPAC Name: 2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)C(=Cc3cc(C(=O)CN4CCC(F)(F)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H26ClF2N7O3/c1-13-8-32-18(14(2)21(13)39-3)10-36-23-20(22(27)33-25(30)34-23)17(24(36)38)7-16-6-15(9-31-16)19(37)11-35-5-4-26(28,29)12-35/h6-9,31H,4-5,10-12H2,1-3H3,(H2,30,33,34)
• InChIKey: DOPXWYFVMCCMHS-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 130.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.99
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 76739265) is 2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)C(=Cc3cc(C(=O)CN4CCC(F)(F)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is DOPXWYFVMCCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N7O3/c1-13-8-32-18(14(2)21(13)39-3)10-36-23-20(22(27)33-25(30)34-23)17(24(36)38)7-16-6-15(9-31-16)19(37)11-35-5-4-26(28,29)12-35/h6-9,31H,4-5,10-12H2,1-3H3,(H2,30,33,34).

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

2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 557.99 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 76739265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).