N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide

C26H32N8O — CID 143630842

IUPACN-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide
SMILESCC[C@@H](c1ncc(-c2cnc(-c3ccc(-c4cnc([C@H](C)N(C)C)[nH]4)cc3)nc2)[nH]1)N(C)C(C)=O
InChIInChI=1S/C26H32N8O/c1-7-23(34(6)17(3)35)26-30-15-22(32-26)20-12-27-25(28-13-20)19-10-8-18(9-11-19)21-14-29-24(31-21)16(2)33(4)5/h8-16,23H,7H2,1-6H3,(H,29,31)(H,30,32)/t16-,23-/m0/s1
InChIKeyRNKAZCXTDGPSJV-HJPURHCSSA-N
MW472.60 g/mol
LogP4.48
Rot. Bonds8

About N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide

N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide (PubChem CID 143630842) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide
PubChem CID143630842
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC NameN-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide
SMILESCC[C@@H](c1ncc(-c2cnc(-c3ccc(-c4cnc([C@H](C)N(C)C)[nH]4)cc3)nc2)[nH]1)N(C)C(C)=O
InChIInChI=1S/C26H32N8O/c1-7-23(34(6)17(3)35)26-30-15-22(32-26)20-12-27-25(28-13-20)19-10-8-18(9-11-19)21-14-29-24(31-21)16(2)33(4)5/h8-16,23H,7H2,1-6H3,(H,29,31)(H,30,32)/t16-,23-/m0/s1
InChIKeyRNKAZCXTDGPSJV-HJPURHCSSA-N
XLogP4.48
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide?
The IUPAC name of N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide (CID 143630842) is N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide is CC[C@@H](c1ncc(-c2cnc(-c3ccc(-c4cnc([C@H](C)N(C)C)[nH]4)cc3)nc2)[nH]1)N(C)C(C)=O.
What is the InChIKey of N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide?
The InChIKey is RNKAZCXTDGPSJV-HJPURHCSSA-N. The full InChI is InChI=1S/C26H32N8O/c1-7-23(34(6)17(3)35)26-30-15-22(32-26)20-12-27-25(28-13-20)19-10-8-18(9-11-19)21-14-29-24(31-21)16(2)33(4)5/h8-16,23H,7H2,1-6H3,(H,29,31)(H,30,32)/t16-,23-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide?
N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide has a molecular weight of 472.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-[4-[2-[(1S)-1-(dimethylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]propyl]-N-methylacetamide is sourced from PubChem (CID 143630842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).