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

C36H36N8O2 — CID 162484700

IUPAC2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
SMILESCOc1ncc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)nc2)cn1
InChIInChI=1S/C36H36N8O2/c1-23-14-15-38-33(23)34-27(17-37)18-39-31(44-34)16-25-8-11-26(12-9-25)32(30(45)13-10-24-6-4-3-5-7-24)35-40-19-28(20-41-35)29-21-42-36(46-2)43-22-29/h3-7,14,18-22,25-26,32H,8-13,15-16H2,1-2H3
InChIKeyFJJAORNDCPDWBA-UHFFFAOYSA-N
MW612.74 g/mol
LogP5.69
Rot. Bonds11

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

2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile (PubChem CID 162484700) has the molecular formula C36H36N8O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-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-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
PubChem CID162484700
Molecular FormulaC36H36N8O2
Molecular Weight612.74 g/mol
Exact Mass612.30
IUPAC Name2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
SMILESCOc1ncc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)nc2)cn1
InChIInChI=1S/C36H36N8O2/c1-23-14-15-38-33(23)34-27(17-37)18-39-31(44-34)16-25-8-11-26(12-9-25)32(30(45)13-10-24-6-4-3-5-7-24)35-40-19-28(20-41-35)29-21-42-36(46-2)43-22-29/h3-7,14,18-22,25-26,32H,8-13,15-16H2,1-2H3
InChIKeyFJJAORNDCPDWBA-UHFFFAOYSA-N
XLogP5.69
TPSA139.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-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-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile (CID 162484700) is 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-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-(2-methoxypyrimidin-5-yl)pyrimidin-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-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile is COc1ncc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)nc2)cn1.
What is the InChIKey of 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
The InChIKey is FJJAORNDCPDWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O2/c1-23-14-15-38-33(23)34-27(17-37)18-39-31(44-34)16-25-8-11-26(12-9-25)32(30(45)13-10-24-6-4-3-5-7-24)35-40-19-28(20-41-35)29-21-42-36(46-2)43-22-29/h3-7,14,18-22,25-26,32H,8-13,15-16H2,1-2H3.
What are the key properties of 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile has a molecular weight of 612.74 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrimidin-2-yl]-2-oxo-4-phenylbutyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 162484700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).