[6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C33H28Cl2N6O5 — CID 166692798

About [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166692798) has the molecular formula C33H28Cl2N6O5 and a molecular weight of 659.53 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 166692798
• Molecular Formula: C33H28Cl2N6O5
• Molecular Weight: 659.53 g/mol
• Exact Mass: 658.15
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ncc5c(C=O)cn(C)c5n4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C33H28Cl2N6O5/c1-40-14-19(17-42)25-13-36-30(39-31(25)40)24-8-4-6-22(29(24)35)21-5-3-7-23(28(21)34)26-11-9-18(32(38-26)46-2)15-41(33(44)45)16-20-10-12-27(43)37-20/h3-9,11,13-14,17,20H,10,12,15-16H2,1-2H3,(H,37,43)(H,44,45)
• InChIKey: AOUQHFVAFMOXDC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.53
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166692798) is [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(-c3cccc(-c4ncc5c(C=O)cn(C)c5n4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is AOUQHFVAFMOXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N6O5/c1-40-14-19(17-42)25-13-36-30(39-31(25)40)24-8-4-6-22(29(24)35)21-5-3-7-23(28(21)34)26-11-9-18(32(38-26)46-2)15-41(33(44)45)16-20-10-12-27(43)37-20/h3-9,11,13-14,17,20H,10,12,15-16H2,1-2H3,(H,37,43)(H,44,45).

What are the key properties of [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 659.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166692798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).