4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine

C27H31F2N5O — CID 159394436

About 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine

4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine (PubChem CID 159394436) has the molecular formula C27H31F2N5O and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine.

Molecular Properties

• Compound Name: 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine
• PubChem CID: 159394436
• Molecular Formula: C27H31F2N5O
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine
• SMILES: CCCC1=CC(Cc2nc(Oc3cc(F)c4c(c3F)C=C(C)C4)cc(N3CCN(C)CC3)n2)=NC1
• InChI: InChI=1S/C27H31F2N5O/c1-4-5-18-12-19(30-16-18)13-24-31-25(34-8-6-33(3)7-9-34)15-26(32-24)35-23-14-22(28)20-10-17(2)11-21(20)27(23)29/h11-12,14-15H,4-10,13,16H2,1-3H3
• InChIKey: RYJAAKNRXHIYBF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 53.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine (CID 159394436) is 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine.

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

The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine is CCCC1=CC(Cc2nc(Oc3cc(F)c4c(c3F)C=C(C)C4)cc(N3CCN(C)CC3)n2)=NC1.

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

The InChIKey is RYJAAKNRXHIYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O/c1-4-5-18-12-19(30-16-18)13-24-31-25(34-8-6-33(3)7-9-34)15-26(32-24)35-23-14-22(28)20-10-17(2)11-21(20)27(23)29/h11-12,14-15H,4-10,13,16H2,1-3H3.

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

4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine has a molecular weight of 479.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-2-[(3-propyl-2H-pyrrol-5-yl)methyl]pyrimidine is sourced from PubChem (CID 159394436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).