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

C27H25N5O — CID 71464873

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

N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 71464873) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• PubChem CID: 71464873
• Molecular Formula: C27H25N5O
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.21
• IUPAC Name: N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3ccc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
• InChI: InChI=1S/C27H25N5O/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,(H2,28,29)(H,30,31,32)/t17-/m0/s1
• InChIKey: JWKLWQALOFYCTL-KRWDZBQOSA-N
• XLogP: 6.32
• TPSA: 89.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(6-amino-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-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 71464873) is N-[(1S)-1-[3-(6-amino-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-amino-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-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.

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

The InChIKey is JWKLWQALOFYCTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N5O/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,(H2,28,29)(H,30,31,32)/t17-/m0/s1.

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

N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 435.53 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 71464873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).