4-methoxy-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

C24H25N7O3 — CID 137351126

IUPAC4-methoxy-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
SMILESCOc1nc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N
InChIInChI=1S/C24H25N7O3/c1-14-8-30(11-21(28-14)18-4-5-19-20(15(18)2)12-34-23(19)32)9-17-10-31(13-27-17)24-26-7-16(6-25)22(29-24)33-3/h4-5,7,10,13-14,21,28H,8-9,11-12H2,1-3H3/t14-,21-/m0/s1
InChIKeyBPESOQWROXEZIV-QKKBWIMNSA-N
MW459.51 g/mol
LogP2.06
Rot. Bonds5

About 4-methoxy-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-methoxy-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 137351126) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-methoxy-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-methoxy-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 CID137351126
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name4-methoxy-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
SMILESCOc1nc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N
InChIInChI=1S/C24H25N7O3/c1-14-8-30(11-21(28-14)18-4-5-19-20(15(18)2)12-34-23(19)32)9-17-10-31(13-27-17)24-26-7-16(6-25)22(29-24)33-3/h4-5,7,10,13-14,21,28H,8-9,11-12H2,1-3H3/t14-,21-/m0/s1
InChIKeyBPESOQWROXEZIV-QKKBWIMNSA-N
XLogP2.06
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-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-methoxy-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 137351126) is 4-methoxy-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-methoxy-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-methoxy-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 COc1nc(-n2cnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)c2)ncc1C#N.
What is the InChIKey of 4-methoxy-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 BPESOQWROXEZIV-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-14-8-30(11-21(28-14)18-4-5-19-20(15(18)2)12-34-23(19)32)9-17-10-31(13-27-17)24-26-7-16(6-25)22(29-24)33-3/h4-5,7,10,13-14,21,28H,8-9,11-12H2,1-3H3/t14-,21-/m0/s1.
What are the key properties of 4-methoxy-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-methoxy-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 459.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-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 137351126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).