N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine

C26H28FN5O — CID 46958532

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(CCn2ncc3ccccc32)cc(NCC2(c3cccc(F)c3)CCOCC2)n1
InChIInChI=1S/C26H28FN5O/c1-19-30-23(9-12-32-24-8-3-2-5-20(24)17-29-32)16-25(31-19)28-18-26(10-13-33-14-11-26)21-6-4-7-22(27)15-21/h2-8,15-17H,9-14,18H2,1H3,(H,28,30,31)
InChIKeyZLCRXPLHXJPUIE-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.68
Rot. Bonds7

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine (PubChem CID 46958532) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine
PubChem CID46958532
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(CCn2ncc3ccccc32)cc(NCC2(c3cccc(F)c3)CCOCC2)n1
InChIInChI=1S/C26H28FN5O/c1-19-30-23(9-12-32-24-8-3-2-5-20(24)17-29-32)16-25(31-19)28-18-26(10-13-33-14-11-26)21-6-4-7-22(27)15-21/h2-8,15-17H,9-14,18H2,1H3,(H,28,30,31)
InChIKeyZLCRXPLHXJPUIE-UHFFFAOYSA-N
XLogP4.68
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine (CID 46958532) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine is Cc1nc(CCn2ncc3ccccc32)cc(NCC2(c3cccc(F)c3)CCOCC2)n1.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine?
The InChIKey is ZLCRXPLHXJPUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-19-30-23(9-12-32-24-8-3-2-5-20(24)17-29-32)16-25(31-19)28-18-26(10-13-33-14-11-26)21-6-4-7-22(27)15-21/h2-8,15-17H,9-14,18H2,1H3,(H,28,30,31).
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine has a molecular weight of 445.54 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6-(2-indazol-1-ylethyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 46958532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).