6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine

C24H22F3N5O — CID 161414664

About 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 161414664) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
• PubChem CID: 161414664
• Molecular Formula: C24H22F3N5O
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.18
• IUPAC Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
• SMILES: CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3F)cc(F)c2C1
• InChI: InChI=1S/C24H22F3N5O/c1-14-10-17-18(11-14)21(26)20(12-19(17)25)33-24-22(27)23(29-13-30-24)31-15-2-4-16(5-3-15)32-8-6-28-7-9-32/h2-5,11-13,28H,6-10H2,1H3,(H,29,30,31)
• InChIKey: GQPYMZREQLUJIY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine (CID 161414664) is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine.

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

The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine is CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3F)cc(F)c2C1.

What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?

The InChIKey is GQPYMZREQLUJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-14-10-17-18(11-14)21(26)20(12-19(17)25)33-24-22(27)23(29-13-30-24)31-15-2-4-16(5-3-15)32-8-6-28-7-9-32/h2-5,11-13,28H,6-10H2,1H3,(H,29,30,31).

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

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 453.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 161414664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).