4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C27H29F2N7O2 — CID 122521124

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 122521124) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
• PubChem CID: 122521124
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
• SMILES: CCN(C)C(=O)c1c(Nc2ccc(N3CCNCC3)cc2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
• InChI: InChI=1S/C27H29F2N7O2/c1-4-35(3)27(37)22-25(34-17-5-7-18(8-6-17)36-11-9-30-10-12-36)31-15-32-26(22)38-21-14-20(28)24-19(23(21)29)13-16(2)33-24/h5-8,13-15,30,33H,4,9-12H2,1-3H3,(H,31,32,34)
• InChIKey: KYAZYONFOJHUAU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.58
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-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 122521124) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is CCN(C)C(=O)c1c(Nc2ccc(N3CCNCC3)cc2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.

What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?

The InChIKey is KYAZYONFOJHUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-4-35(3)27(37)22-25(34-17-5-7-18(8-6-17)36-11-9-30-10-12-36)31-15-32-26(22)38-21-14-20(28)24-19(23(21)29)13-16(2)33-24/h5-8,13-15,30,33H,4,9-12H2,1-3H3,(H,31,32,34).

What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122521124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).