2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide

C27H31FN9O2+ — CID 123666462

About 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide

2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide (PubChem CID 123666462) has the molecular formula C27H31FN9O2+ and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 123666462
• Molecular Formula: C27H31FN9O2+
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide
• SMILES: CN(C)CC(=O)N1CCc2cc(N(C)C)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4[nH+]3)cc21
• InChI: InChI=1S/C27H30FN9O2/c1-35(2)14-22(38)37-11-9-15-12-21(36(3)4)19(13-20(15)37)32-27-33-25-16(8-10-30-25)26(34-27)31-18-7-5-6-17(28)23(18)24(29)39/h5-8,10,12-13H,9,11,14H2,1-4H3,(H2,29,39)(H3,30,31,32,33,34)/p+1
• InChIKey: WXHXTFYJFYTXBP-UHFFFAOYSA-O
• XLogP: 2.62
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide (CID 123666462) is 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide is CN(C)CC(=O)N1CCc2cc(N(C)C)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4[nH+]3)cc21.

What is the InChIKey of 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide?

The InChIKey is WXHXTFYJFYTXBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30FN9O2/c1-35(2)14-22(38)37-11-9-15-12-21(36(3)4)19(13-20(15)37)32-27-33-25-16(8-10-30-25)26(34-27)31-18-7-5-6-17(28)23(18)24(29)39/h5-8,10,12-13H,9,11,14H2,1-4H3,(H2,29,39)(H3,30,31,32,33,34)/p+1.

What are the key properties of 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide?

2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide has a molecular weight of 532.60 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 123666462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).