4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide

C27H28F2N8O3 — CID 122520624

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide (PubChem CID 122520624) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 122520624
• Molecular Formula: C27H28F2N8O3
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.23
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c3C(=O)N(C)C)cc(F)c2[nH]1
• InChI: InChI=1S/C27H28F2N8O3/c1-15-11-17-22(29)19(12-18(28)23(17)33-15)40-25-21(27(39)35(2)3)24(31-14-32-25)34-20-6-5-16(13-30-20)26(38)37-9-7-36(4)8-10-37/h5-6,11-14,33H,7-10H2,1-4H3,(H,30,31,32,34)
• InChIKey: PMCBTPAMABXGRD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide (CID 122520624) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c3C(=O)N(C)C)cc(F)c2[nH]1.

What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?

The InChIKey is PMCBTPAMABXGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c1-15-11-17-22(29)19(12-18(28)23(17)33-15)40-25-21(27(39)35(2)3)24(31-14-32-25)34-20-6-5-16(13-30-20)26(38)37-9-7-36(4)8-10-37/h5-6,11-14,33H,7-10H2,1-4H3,(H,30,31,32,34).

What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide?

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).