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

C29H26N4O2 — CID 70977109

IUPAC1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)c1
InChIInChI=1S/C29H26N4O2/c1-17-16-35-28-9-8-23(12-26(17)28)27-13-29(33-20(4)32-27)31-18(2)21-6-5-7-22(10-21)25-11-24(19(3)34)14-30-15-25/h5-16,18H,1-4H3,(H,31,32,33)/t18-/m0/s1
InChIKeyDVGLYBSUMNOQJD-SFHVURJKSA-N
MW462.55 g/mol
LogP6.94
Rot. Bonds6

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

1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone (PubChem CID 70977109) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone
PubChem CID70977109
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)c1
InChIInChI=1S/C29H26N4O2/c1-17-16-35-28-9-8-23(12-26(17)28)27-13-29(33-20(4)32-27)31-18(2)21-6-5-7-22(10-21)25-11-24(19(3)34)14-30-15-25/h5-16,18H,1-4H3,(H,31,32,33)/t18-/m0/s1
InChIKeyDVGLYBSUMNOQJD-SFHVURJKSA-N
XLogP6.94
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone (CID 70977109) is 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone is CC(=O)c1cncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)c1.
What is the InChIKey of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone?
The InChIKey is DVGLYBSUMNOQJD-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-17-16-35-28-9-8-23(12-26(17)28)27-13-29(33-20(4)32-27)31-18(2)21-6-5-7-22(10-21)25-11-24(19(3)34)14-30-15-25/h5-16,18H,1-4H3,(H,31,32,33)/t18-/m0/s1.
What are the key properties of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone?
1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone has a molecular weight of 462.55 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 70977109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).