4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide

C26H27F2N7O2 — CID 134573352

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 134573352) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide
• PubChem CID: 134573352
• Molecular Formula: C26H27F2N7O2
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1
• InChI: InChI=1S/C26H27F2N7O2/c1-15-12-17-19(32-15)5-7-21(23(17)28)37-25-22(26(36)34(2)3)24(30-14-31-25)33-16-4-6-20(18(27)13-16)35-10-8-29-9-11-35/h4-7,12-14,29,32H,8-11H2,1-3H3,(H,30,31,33)
• InChIKey: ZMSQBSFHCPCJIS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
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 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide?

The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide (CID 134573352) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1.

What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide?

The InChIKey is ZMSQBSFHCPCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-15-12-17-19(32-15)5-7-21(23(17)28)37-25-22(26(36)34(2)3)24(30-14-31-25)33-16-4-6-20(18(27)13-16)35-10-8-29-9-11-35/h4-7,12-14,29,32H,8-11H2,1-3H3,(H,30,31,33).

What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide?

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 134573352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).