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

C32H33N7O2 — CID 127024584

IUPAC1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C32H33N7O2/c1-20-19-41-30-9-8-26(15-28(20)30)29-16-31(37-22(3)36-29)35-21(2)24-6-5-7-25(14-24)27-17-33-32(34-18-27)39-12-10-38(11-13-39)23(4)40/h5-9,14-19,21H,10-13H2,1-4H3,(H,35,36,37)/t21-/m0/s1
InChIKeyXVCZAFIFQHCYIT-NRFANRHFSA-N
MW547.66 g/mol
LogP5.81
Rot. Bonds6

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

1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 127024584) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID127024584
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC Name1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C32H33N7O2/c1-20-19-41-30-9-8-26(15-28(20)30)29-16-31(37-22(3)36-29)35-21(2)24-6-5-7-25(14-24)27-17-33-32(34-18-27)39-12-10-38(11-13-39)23(4)40/h5-9,14-19,21H,10-13H2,1-4H3,(H,35,36,37)/t21-/m0/s1
InChIKeyXVCZAFIFQHCYIT-NRFANRHFSA-N
XLogP5.81
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 127024584) is 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is XVCZAFIFQHCYIT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-20-19-41-30-9-8-26(15-28(20)30)29-16-31(37-22(3)36-29)35-21(2)24-6-5-7-25(14-24)27-17-33-32(34-18-27)39-12-10-38(11-13-39)23(4)40/h5-9,14-19,21H,10-13H2,1-4H3,(H,35,36,37)/t21-/m0/s1.
What are the key properties of 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 547.66 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 127024584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).