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

C28H30ClF2N7O3 — CID 76739350

About 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-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-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 76739350) has the molecular formula C28H30ClF2N7O3 and a molecular weight of 586.04 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-3,5,6-trimethyl-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-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 76739350
• Molecular Formula: C28H30ClF2N7O3
• Molecular Weight: 586.04 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)c(C)nc(CN2C(=O)C(=Cc3cc(C(=O)CN4CCC(F)(F)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C28H30ClF2N7O3/c1-14-16(3)34-20(15(2)23(14)41-4)12-38-25-22(24(29)35-27(32)36-25)19(26(38)40)10-18-9-17(11-33-18)21(39)13-37-7-5-28(30,31)6-8-37/h9-11,33H,5-8,12-13H2,1-4H3,(H2,32,35,36)
• InChIKey: OJJXDFZENWBKHK-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 130.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.04
LogP ≤ 5	4.37
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-3,5,6-trimethyl-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-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 76739350) is 2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-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-3,5,6-trimethyl-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-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)c(C)nc(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-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is OJJXDFZENWBKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N7O3/c1-14-16(3)34-20(15(2)23(14)41-4)12-38-25-22(24(29)35-27(32)36-25)19(26(38)40)10-18-9-17(11-33-18)21(39)13-37-7-5-28(30,31)6-8-37/h9-11,33H,5-8,12-13H2,1-4H3,(H2,32,35,36).

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-3,5,6-trimethyl-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-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 586.04 g/mol, XLogP of 4.37, 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-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 76739350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).