4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde

C27H27F2N7O3 — CID 163659535

About 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde

4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde (PubChem CID 163659535) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde
• PubChem CID: 163659535
• Molecular Formula: C27H27F2N7O3
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde
• SMILES: COc1cc2c(cc1/N=c1\nc3c(ccn3C)c(Nc3ccc(F)c(F)c3)n1C=O)N(C(=O)CN(C)C)CC2
• InChI: InChI=1S/C27H27F2N7O3/c1-33(2)14-24(38)35-10-7-16-11-23(39-4)21(13-22(16)35)31-27-32-25-18(8-9-34(25)3)26(36(27)15-37)30-17-5-6-19(28)20(29)12-17/h5-6,8-9,11-13,15,30H,7,10,14H2,1-4H3/b31-27+
• InChIKey: PZWBRDNTOAWCOT-TVKQRKNISA-N
• XLogP: 3.13
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde?

The IUPAC name of 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde (CID 163659535) is 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde?

The canonical SMILES for 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde is COc1cc2c(cc1/N=c1\nc3c(ccn3C)c(Nc3ccc(F)c(F)c3)n1C=O)N(C(=O)CN(C)C)CC2.

What is the InChIKey of 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde?

The InChIKey is PZWBRDNTOAWCOT-TVKQRKNISA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-33(2)14-24(38)35-10-7-16-11-23(39-4)21(13-22(16)35)31-27-32-25-18(8-9-34(25)3)26(36(27)15-37)30-17-5-6-19(28)20(29)12-17/h5-6,8-9,11-13,15,30H,7,10,14H2,1-4H3/b31-27+.

What are the key properties of 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde?

4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde has a molecular weight of 535.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluoroanilino)-2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]imino]-7-methylpyrrolo[2,3-d]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 163659535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).