N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C24H25BrN6O2 — CID 174096386

About N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 174096386) has the molecular formula C24H25BrN6O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 174096386
• Molecular Formula: C24H25BrN6O2
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.12
• IUPAC Name: N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: Cc1nc(N=CN(C)C)c2ccn(C3CC[C@@H](COc4ccc5cc(Br)cnc5c4)O3)c2n1
• InChI: InChI=1S/C24H25BrN6O2/c1-15-28-23(27-14-30(2)3)20-8-9-31(24(20)29-15)22-7-6-19(33-22)13-32-18-5-4-16-10-17(25)12-26-21(16)11-18/h4-5,8-12,14,19,22H,6-7,13H2,1-3H3/t19-,22?/m0/s1
• InChIKey: PVRJGCTXSDTPKW-YDNXMHBPSA-N
• XLogP: 5.03
• TPSA: 77.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 174096386) is N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is Cc1nc(N=CN(C)C)c2ccn(C3CC[C@@H](COc4ccc5cc(Br)cnc5c4)O3)c2n1.

What is the InChIKey of N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is PVRJGCTXSDTPKW-YDNXMHBPSA-N. The full InChI is InChI=1S/C24H25BrN6O2/c1-15-28-23(27-14-30(2)3)20-8-9-31(24(20)29-15)22-7-6-19(33-22)13-32-18-5-4-16-10-17(25)12-26-21(16)11-18/h4-5,8-12,14,19,22H,6-7,13H2,1-3H3/t19-,22?/m0/s1.

What are the key properties of N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 509.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 174096386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).