1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one

C31H32N6O — CID 142035665

IUPAC1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one
SMILESC[C@H](Nc1nccc(-n2cnc3cc(CCCC(=O)c4ccc(N(C)C)cc4)ccc32)n1)c1ccccc1
InChIInChI=1S/C31H32N6O/c1-22(24-9-5-4-6-10-24)34-31-32-19-18-30(35-31)37-21-33-27-20-23(12-17-28(27)37)8-7-11-29(38)25-13-15-26(16-14-25)36(2)3/h4-6,9-10,12-22H,7-8,11H2,1-3H3,(H,32,34,35)/t22-/m0/s1
InChIKeyPUCJUIIRJOUJKX-QFIPXVFZSA-N
MW504.64 g/mol
LogP6.26
Rot. Bonds10

About 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one

1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one (PubChem CID 142035665) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one
PubChem CID142035665
Molecular FormulaC31H32N6O
Molecular Weight504.64 g/mol
Exact Mass504.26
IUPAC Name1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one
SMILESC[C@H](Nc1nccc(-n2cnc3cc(CCCC(=O)c4ccc(N(C)C)cc4)ccc32)n1)c1ccccc1
InChIInChI=1S/C31H32N6O/c1-22(24-9-5-4-6-10-24)34-31-32-19-18-30(35-31)37-21-33-27-20-23(12-17-28(27)37)8-7-11-29(38)25-13-15-26(16-14-25)36(2)3/h4-6,9-10,12-22H,7-8,11H2,1-3H3,(H,32,34,35)/t22-/m0/s1
InChIKeyPUCJUIIRJOUJKX-QFIPXVFZSA-N
XLogP6.26
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one (CID 142035665) is 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one is C[C@H](Nc1nccc(-n2cnc3cc(CCCC(=O)c4ccc(N(C)C)cc4)ccc32)n1)c1ccccc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one?
The InChIKey is PUCJUIIRJOUJKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H32N6O/c1-22(24-9-5-4-6-10-24)34-31-32-19-18-30(35-31)37-21-33-27-20-23(12-17-28(27)37)8-7-11-29(38)25-13-15-26(16-14-25)36(2)3/h4-6,9-10,12-22H,7-8,11H2,1-3H3,(H,32,34,35)/t22-/m0/s1.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one?
1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one has a molecular weight of 504.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 142035665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).