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

C25H24FN7O — CID 157108056

IUPAC6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILES[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cn2)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C25H24FN7O/c1-16-12-17-4-6-20(22(26)19(17)13-16)34-25-23(27-2)24(29-15-30-25)31-21-7-5-18(14-28-21)33-10-8-32(3)9-11-33/h4-7,13-15H,8-12H2,1,3H3,(H,28,29,30,31)
InChIKeyAGNJJMBSXUSGNJ-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.81
Rot. Bonds5

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

6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 157108056) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID157108056
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILES[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cn2)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C25H24FN7O/c1-16-12-17-4-6-20(22(26)19(17)13-16)34-25-23(27-2)24(29-15-30-25)31-21-7-5-18(14-28-21)33-10-8-32(3)9-11-33/h4-7,13-15H,8-12H2,1,3H3,(H,28,29,30,31)
InChIKeyAGNJJMBSXUSGNJ-UHFFFAOYSA-N
XLogP4.81
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (CID 157108056) is 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is [C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cn2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is AGNJJMBSXUSGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-16-12-17-4-6-20(22(26)19(17)13-16)34-25-23(27-2)24(29-15-30-25)31-21-7-5-18(14-28-21)33-10-8-32(3)9-11-33/h4-7,13-15H,8-12H2,1,3H3,(H,28,29,30,31).
What are the key properties of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 457.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 157108056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).