6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine

C25H25F3N6O — CID 157116251

About 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine (PubChem CID 157116251) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine
• PubChem CID: 157116251
• Molecular Formula: C25H25F3N6O
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.20
• IUPAC Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine
• SMILES: CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(c4F)C=C(C)C5)c3F)nc2)CC1
• InChI: InChI=1S/C25H25F3N6O/c1-3-33-6-8-34(9-7-33)16-4-5-21(29-13-16)32-24-23(28)25(31-14-30-24)35-20-12-19(26)17-10-15(2)11-18(17)22(20)27/h4-5,11-14H,3,6-10H2,1-2H3,(H,29,30,31,32)
• InChIKey: QTZMOAMQPLOKAK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine?

The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine (CID 157116251) is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine.

What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine?

The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine is CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(c4F)C=C(C)C5)c3F)nc2)CC1.

What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine?

The InChIKey is QTZMOAMQPLOKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-3-33-6-8-34(9-7-33)16-4-5-21(29-13-16)32-24-23(28)25(31-14-30-24)35-20-12-19(26)17-10-15(2)11-18(17)22(20)27/h4-5,11-14H,3,6-10H2,1-2H3,(H,29,30,31,32).

What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine?

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine has a molecular weight of 482.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 157116251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).