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

C27H23ClN4O — CID 127024429

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

N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127024429) has the molecular formula C27H23ClN4O and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• PubChem CID: 127024429
• Molecular Formula: C27H23ClN4O
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3cncc(Cl)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
• InChI: InChI=1S/C27H23ClN4O/c1-16-15-33-26-8-7-21(11-24(16)26)25-12-27(32-18(3)31-25)30-17(2)19-5-4-6-20(9-19)22-10-23(28)14-29-13-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1
• InChIKey: TXTQUDIAKICWCA-KRWDZBQOSA-N
• XLogP: 7.40
• TPSA: 63.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127024429) is N-[(1S)-1-[3-(5-chloro-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-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cncc(Cl)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.

What is the InChIKey of N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The InChIKey is TXTQUDIAKICWCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23ClN4O/c1-16-15-33-26-8-7-21(11-24(16)26)25-12-27(32-18(3)31-25)30-17(2)19-5-4-6-20(9-19)22-10-23(28)14-29-13-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 454.96 g/mol, XLogP of 7.40, 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-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).