2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile

C32H34N6O — CID 162484706

IUPAC2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
SMILESCC1=CCN=C1c1nc(CC2CCC(C(C(=O)CCc3ccccc3)c3cnc(C)cn3)CC2)ncc1C#N
InChIInChI=1S/C32H34N6O/c1-21-14-15-34-31(21)32-26(17-33)19-37-29(38-32)16-24-8-11-25(12-9-24)30(27-20-35-22(2)18-36-27)28(39)13-10-23-6-4-3-5-7-23/h3-7,14,18-20,24-25,30H,8-13,15-16H2,1-2H3
InChIKeyYOOLIOPUYSZFOJ-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.53
Rot. Bonds9

About 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile

2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile (PubChem CID 162484706) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
PubChem CID162484706
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Name2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
SMILESCC1=CCN=C1c1nc(CC2CCC(C(C(=O)CCc3ccccc3)c3cnc(C)cn3)CC2)ncc1C#N
InChIInChI=1S/C32H34N6O/c1-21-14-15-34-31(21)32-26(17-33)19-37-29(38-32)16-24-8-11-25(12-9-24)30(27-20-35-22(2)18-36-27)28(39)13-10-23-6-4-3-5-7-23/h3-7,14,18-20,24-25,30H,8-13,15-16H2,1-2H3
InChIKeyYOOLIOPUYSZFOJ-UHFFFAOYSA-N
XLogP5.53
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile (CID 162484706) is 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile is CC1=CCN=C1c1nc(CC2CCC(C(C(=O)CCc3ccccc3)c3cnc(C)cn3)CC2)ncc1C#N.
What is the InChIKey of 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
The InChIKey is YOOLIOPUYSZFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O/c1-21-14-15-34-31(21)32-26(17-33)19-37-29(38-32)16-24-8-11-25(12-9-24)30(27-20-35-22(2)18-36-27)28(39)13-10-23-6-4-3-5-7-23/h3-7,14,18-20,24-25,30H,8-13,15-16H2,1-2H3.
What are the key properties of 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile has a molecular weight of 518.67 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(5-methylpyrazin-2-yl)-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 162484706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).