5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

C23H22BrF2N7O — CID 138613864

About 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 138613864) has the molecular formula C23H22BrF2N7O and a molecular weight of 530.38 g/mol. Its IUPAC name is 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
• PubChem CID: 138613864
• Molecular Formula: C23H22BrF2N7O
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.10
• IUPAC Name: 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3Br)cc(F)c2[nH]1
• InChI: InChI=1S/C23H22BrF2N7O/c1-13-9-15-20(26)17(10-16(25)21(15)30-13)34-23-19(24)22(28-12-29-23)31-18-4-3-14(11-27-18)33-7-5-32(2)6-8-33/h3-4,9-12,30H,5-8H2,1-2H3,(H,27,28,29,31)
• InChIKey: UZADBJHBTMVLOQ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?

The IUPAC name of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (CID 138613864) is 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.

What is the SMILES notation for 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?

The canonical SMILES for 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3Br)cc(F)c2[nH]1.

What is the InChIKey of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?

The InChIKey is UZADBJHBTMVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2N7O/c1-13-9-15-20(26)17(10-16(25)21(15)30-13)34-23-19(24)22(28-12-29-23)31-18-4-3-14(11-27-18)33-7-5-32(2)6-8-33/h3-4,9-12,30H,5-8H2,1-2H3,(H,27,28,29,31).

What are the key properties of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?

5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 530.38 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 138613864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).