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

C27H23FN4O — CID 127036724

IUPACN-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H23FN4O/c1-16-15-33-25-9-7-21(12-23(16)25)24-13-27(32-18(3)31-24)30-17(2)19-5-4-6-20(11-19)22-8-10-26(28)29-14-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyJGGCFPFWAJJQEA-KRWDZBQOSA-N
MW438.51 g/mol
LogP6.88
Rot. Bonds5

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

N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127036724) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[(1S)-1-[3-(6-fluoro-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-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127036724
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC NameN-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H23FN4O/c1-16-15-33-25-9-7-21(12-23(16)25)24-13-27(32-18(3)31-24)30-17(2)19-5-4-6-20(11-19)22-8-10-26(28)29-14-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyJGGCFPFWAJJQEA-KRWDZBQOSA-N
XLogP6.88
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.88
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-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-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127036724) is N-[(1S)-1-[3-(6-fluoro-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-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-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is JGGCFPFWAJJQEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-16-15-33-25-9-7-21(12-23(16)25)24-13-27(32-18(3)31-24)30-17(2)19-5-4-6-20(11-19)22-8-10-26(28)29-14-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 438.51 g/mol, XLogP of 6.88, 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-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127036724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).