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

C27H28ClF2N7O3 — CID 76739297

About 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 76739297) has the molecular formula C27H28ClF2N7O3 and a molecular weight of 572.02 g/mol. Its IUPAC name is 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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: 76739297
• Molecular Formula: C27H28ClF2N7O3
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-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)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C27H28ClF2N7O3/c1-14-10-33-19(15(2)22(14)40-3)12-37-24-21(23(28)34-26(31)35-24)18(25(37)39)9-17-8-16(11-32-17)20(38)13-36-6-4-27(29,30)5-7-36/h8-11,32H,4-7,12-13H2,1-3H3,(H2,31,34,35)
• InChIKey: MJHGXKSZYWXGKC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 130.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	4.06
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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 76739297) is 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-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 MJHGXKSZYWXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N7O3/c1-14-10-33-19(15(2)22(14)40-3)12-37-24-21(23(28)34-26(31)35-24)18(25(37)39)9-17-8-16(11-32-17)20(38)13-36-6-4-27(29,30)5-7-36/h8-11,32H,4-7,12-13H2,1-3H3,(H2,31,34,35).

What are the key properties of 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 572.02 g/mol, XLogP of 4.06, 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-(4,4-difluoropiperidin-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 76739297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).