3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide

C24H25F2N5O3 — CID 143388846

About 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide

3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide (PubChem CID 143388846) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide
• PubChem CID: 143388846
• Molecular Formula: C24H25F2N5O3
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.19
• IUPAC Name: 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide
• SMILES: CNc1cccc(OC(C)(F)F)c1.Cc1cc(Oc2ncnc3ccn(C)c23)ccc1NC=O
• InChI: InChI=1S/C15H14N4O2.C9H11F2NO/c1-10-7-11(3-4-12(10)18-9-20)21-15-14-13(16-8-17-15)5-6-19(14)2;1-9(10,11)13-8-5-3-4-7(6-8)12-2/h3-9H,1-2H3,(H,18,20);3-6,12H,1-2H3
• InChIKey: DVBZXWJJUIQOCD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide?

The IUPAC name of 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide (CID 143388846) is 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide.

What is the SMILES notation for 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide?

The canonical SMILES for 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide is CNc1cccc(OC(C)(F)F)c1.Cc1cc(Oc2ncnc3ccn(C)c23)ccc1NC=O.

What is the InChIKey of 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide?

The InChIKey is DVBZXWJJUIQOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2.C9H11F2NO/c1-10-7-11(3-4-12(10)18-9-20)21-15-14-13(16-8-17-15)5-6-19(14)2;1-9(10,11)13-8-5-3-4-7(6-8)12-2/h3-9H,1-2H3,(H,18,20);3-6,12H,1-2H3.

What are the key properties of 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide?

3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide has a molecular weight of 469.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide is sourced from PubChem (CID 143388846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).