4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C27H28F2N6O3 — CID 122521136

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 122521136) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
• PubChem CID: 122521136
• Molecular Formula: C27H28F2N6O3
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
• SMILES: CCN(C)C(=O)c1c(Nc2cccc(N3CCOCC3)c2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
• InChI: InChI=1S/C27H28F2N6O3/c1-4-34(3)27(36)22-25(33-17-6-5-7-18(13-17)35-8-10-37-11-9-35)30-15-31-26(22)38-21-14-20(28)24-19(23(21)29)12-16(2)32-24/h5-7,12-15,32H,4,8-11H2,1-3H3,(H,30,31,33)
• InChIKey: DDCSVFLNWVEZHP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 122521136) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-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-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide is CCN(C)C(=O)c1c(Nc2cccc(N3CCOCC3)c2)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-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?

The InChIKey is DDCSVFLNWVEZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-4-34(3)27(36)22-25(33-17-6-5-7-18(13-17)35-8-10-37-11-9-35)30-15-31-26(22)38-21-14-20(28)24-19(23(21)29)12-16(2)32-24/h5-7,12-15,32H,4,8-11H2,1-3H3,(H,30,31,33).

What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 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-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122521136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).