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

C25H23F2N7O — CID 158616176

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

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 158616176) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
• PubChem CID: 158616176
• Molecular Formula: C25H23F2N7O
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.19
• IUPAC Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
• SMILES: [C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)nc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2
• InChI: InChI=1S/C25H23F2N7O/c1-15-10-17-18(11-15)22(27)20(12-19(17)26)35-25-23(28-2)24(30-14-31-25)32-16-4-5-21(29-13-16)34-8-6-33(3)7-9-34/h4-5,11-14H,6-10H2,1,3H3,(H,30,31,32)
• InChIKey: OKTNZEPKZYQIJG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 70.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine (CID 158616176) is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine is [C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)nc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.

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

The InChIKey is OKTNZEPKZYQIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-15-10-17-18(11-15)22(27)20(12-19(17)26)35-25-23(28-2)24(30-14-31-25)32-16-4-5-21(29-13-16)34-8-6-33(3)7-9-34/h4-5,11-14H,6-10H2,1,3H3,(H,30,31,32).

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

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 475.50 g/mol, XLogP of 4.95, 5 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]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 158616176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).