2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile

C32H36N8O2 — CID 162484761

IUPAC2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
SMILESCOc1ncc(-c2cnc(C(C(=O)CC(C)C)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)cn2)cn1
InChIInChI=1S/C32H36N8O2/c1-19(2)11-27(41)29(26-18-35-25(17-36-26)24-15-38-32(42-4)39-16-24)22-7-5-21(6-8-22)12-28-37-14-23(13-33)31(40-28)30-20(3)9-10-34-30/h9,14-19,21-22,29H,5-8,10-12H2,1-4H3
InChIKeyZFPMEVWCLBBTJF-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.10
Rot. Bonds10

About 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile

2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile (PubChem CID 162484761) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
PubChem CID162484761
Molecular FormulaC32H36N8O2
Molecular Weight564.69 g/mol
Exact Mass564.30
IUPAC Name2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile
SMILESCOc1ncc(-c2cnc(C(C(=O)CC(C)C)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)cn2)cn1
InChIInChI=1S/C32H36N8O2/c1-19(2)11-27(41)29(26-18-35-25(17-36-26)24-15-38-32(42-4)39-16-24)22-7-5-21(6-8-22)12-28-37-14-23(13-33)31(40-28)30-20(3)9-10-34-30/h9,14-19,21-22,29H,5-8,10-12H2,1-4H3
InChIKeyZFPMEVWCLBBTJF-UHFFFAOYSA-N
XLogP5.10
TPSA139.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]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)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile (CID 162484761) is 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]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)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile is COc1ncc(-c2cnc(C(C(=O)CC(C)C)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)cn2)cn1.
What is the InChIKey of 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
The InChIKey is ZFPMEVWCLBBTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-19(2)11-27(41)29(26-18-35-25(17-36-26)24-15-38-32(42-4)39-16-24)22-7-5-21(6-8-22)12-28-37-14-23(13-33)31(40-28)30-20(3)9-10-34-30/h9,14-19,21-22,29H,5-8,10-12H2,1-4H3.
What are the key properties of 2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile?
2-[[4-[1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile has a molecular weight of 564.69 g/mol, XLogP of 5.10, 10 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)pyrazin-2-yl]-4-methyl-2-oxopentyl]cyclohexyl]methyl]-4-(4-methyl-2H-pyrrol-5-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 162484761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).