6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C27H22F2N4O — CID 70980131

IUPAC6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C27H22F2N4O/c1-15-14-34-27-22(15)10-21(11-23(27)28)24-12-26(33-17(3)32-24)31-16(2)18-5-4-6-19(9-18)20-7-8-25(29)30-13-20/h4-14,16H,1-3H3,(H,31,32,33)/t16-/m0/s1
InChIKeyPHZMHIMYTYCXHR-INIZCTEOSA-N
MW456.50 g/mol
LogP7.02
Rot. Bonds5

About 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70980131) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70980131
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C27H22F2N4O/c1-15-14-34-27-22(15)10-21(11-23(27)28)24-12-26(33-17(3)32-24)31-16(2)18-5-4-6-19(9-18)20-7-8-25(29)30-13-20/h4-14,16H,1-3H3,(H,31,32,33)/t16-/m0/s1
InChIKeyPHZMHIMYTYCXHR-INIZCTEOSA-N
XLogP7.02
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 57.02
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 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70980131) is 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1.
What is the InChIKey of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is PHZMHIMYTYCXHR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22F2N4O/c1-15-14-34-27-22(15)10-21(11-23(27)28)24-12-26(33-17(3)32-24)31-16(2)18-5-4-6-19(9-18)20-7-8-25(29)30-13-20/h4-14,16H,1-3H3,(H,31,32,33)/t16-/m0/s1.
What are the key properties of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 456.50 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70980131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).