4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile

C24H25N7O2 — CID 137351176

IUPAC4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
SMILESCc1nc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N
InChIInChI=1S/C24H25N7O2/c1-14-8-30(9-18-10-31(13-27-18)24-26-7-17(6-25)16(3)29-24)11-22(28-14)19-4-5-20-21(15(19)2)12-33-23(20)32/h4-5,7,10,13-14,22,28H,8-9,11-12H2,1-3H3/t14-,22-/m0/s1
InChIKeyOVDIVYYWUJKIMB-FPTDNZKUSA-N
MW443.51 g/mol
LogP2.36
Rot. Bonds4

About 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile

4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile (PubChem CID 137351176) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
PubChem CID137351176
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
SMILESCc1nc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N
InChIInChI=1S/C24H25N7O2/c1-14-8-30(9-18-10-31(13-27-18)24-26-7-17(6-25)16(3)29-24)11-22(28-14)19-4-5-20-21(15(19)2)12-33-23(20)32/h4-5,7,10,13-14,22,28H,8-9,11-12H2,1-3H3/t14-,22-/m0/s1
InChIKeyOVDIVYYWUJKIMB-FPTDNZKUSA-N
XLogP2.36
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile (CID 137351176) is 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile is Cc1nc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N.
What is the InChIKey of 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is OVDIVYYWUJKIMB-FPTDNZKUSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-14-8-30(9-18-10-31(13-27-18)24-26-7-17(6-25)16(3)29-24)11-22(28-14)19-4-5-20-21(15(19)2)12-33-23(20)32/h4-5,7,10,13-14,22,28H,8-9,11-12H2,1-3H3/t14-,22-/m0/s1.
What are the key properties of 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile?
4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137351176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).