6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C27H26F2N6O2 — CID 159679626

About 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 159679626) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• PubChem CID: 159679626
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• SMILES: CC1=Cc2c(F)c(Oc3cc(NC4=NCC(c5ccco5)=C4)nc(N4CCN(C)CC4)n3)cc(F)c2C1
• InChI: InChI=1S/C27H26F2N6O2/c1-16-10-18-19(11-16)26(29)22(13-20(18)28)37-25-14-24(32-27(33-25)35-7-5-34(2)6-8-35)31-23-12-17(15-30-23)21-4-3-9-36-21/h3-4,9,11-14H,5-8,10,15H2,1-2H3,(H,30,31,32,33)
• InChIKey: SOSUPGSDRHFCIF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 79.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 159679626) is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CC1=Cc2c(F)c(Oc3cc(NC4=NCC(c5ccco5)=C4)nc(N4CCN(C)CC4)n3)cc(F)c2C1.

What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

The InChIKey is SOSUPGSDRHFCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-16-10-18-19(11-16)26(29)22(13-20(18)28)37-25-14-24(32-27(33-25)35-7-5-34(2)6-8-35)31-23-12-17(15-30-23)21-4-3-9-36-21/h3-4,9,11-14H,5-8,10,15H2,1-2H3,(H,30,31,32,33).

What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 504.54 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 159679626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).