N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C28H25FN4O — CID 127024588

IUPACN-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(F)c(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H25FN4O/c1-16-10-23(14-30-28(16)29)21-7-5-6-20(11-21)18(3)31-27-13-25(32-19(4)33-27)22-8-9-26-24(12-22)17(2)15-34-26/h5-15,18H,1-4H3,(H,31,32,33)/t18-/m0/s1
InChIKeyCBKGBGYXEALNEV-SFHVURJKSA-N
MW452.53 g/mol
LogP7.19
Rot. Bonds5

About N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127024588) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127024588
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC NameN-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(F)c(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H25FN4O/c1-16-10-23(14-30-28(16)29)21-7-5-6-20(11-21)18(3)31-27-13-25(32-19(4)33-27)22-8-9-26-24(12-22)17(2)15-34-26/h5-15,18H,1-4H3,(H,31,32,33)/t18-/m0/s1
InChIKeyCBKGBGYXEALNEV-SFHVURJKSA-N
XLogP7.19
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127024588) is N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(F)c(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is CBKGBGYXEALNEV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-16-10-23(14-30-28(16)29)21-7-5-6-20(11-21)18(3)31-27-13-25(32-19(4)33-27)22-8-9-26-24(12-22)17(2)15-34-26/h5-15,18H,1-4H3,(H,31,32,33)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 452.53 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).