4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C28H29ClFN7O2 — CID 66607073

About 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 66607073) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 66607073
• Molecular Formula: C28H29ClFN7O2
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN1CCCCC1)CC2
• InChI: InChI=1S/C28H29ClFN7O2/c1-16-22(34-21-7-10-37(28(39)23(16)21)12-11-36-8-3-2-4-9-36)14-18-24-25(31-15-32-26(24)35-27(18)38)33-17-5-6-20(30)19(29)13-17/h5-6,13-15,34H,2-4,7-12H2,1H3,(H2,31,32,33,35,38)
• InChIKey: YXJXZBCDJPBKLQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 66607073) is 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN1CCCCC1)CC2.

What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is YXJXZBCDJPBKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-16-22(34-21-7-10-37(28(39)23(16)21)12-11-36-8-3-2-4-9-36)14-18-24-25(31-15-32-26(24)35-27(18)38)33-17-5-6-20(30)19(29)13-17/h5-6,13-15,34H,2-4,7-12H2,1H3,(H2,31,32,33,35,38).

What are the key properties of 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 550.04 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 66607073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).