1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one

C37H47N7O2 — CID 162484685

IUPAC1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one
SMILESCOc1ncc(-c2cnc(C(C(=O)CCC3(C)CC3)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1
InChIInChI=1S/C37H47N7O2/c1-23-12-16-38-33(23)34-27(36(2,3)4)20-41-31(44-34)17-24-7-9-25(10-8-24)32(30(45)11-13-37(5)14-15-37)29-22-39-28(21-40-29)26-18-42-35(46-6)43-19-26/h12,18-22,24-25,32H,7-11,13-17H2,1-6H3
InChIKeyWXQXZICGWJACBJ-UHFFFAOYSA-N
MW621.83 g/mol
LogP7.06
Rot. Bonds11

About 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one

1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one (PubChem CID 162484685) has the molecular formula C37H47N7O2 and a molecular weight of 621.83 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one
PubChem CID162484685
Molecular FormulaC37H47N7O2
Molecular Weight621.83 g/mol
Exact Mass621.38
IUPAC Name1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one
SMILESCOc1ncc(-c2cnc(C(C(=O)CCC3(C)CC3)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1
InChIInChI=1S/C37H47N7O2/c1-23-12-16-38-33(23)34-27(36(2,3)4)20-41-31(44-34)17-24-7-9-25(10-8-24)32(30(45)11-13-37(5)14-15-37)29-22-39-28(21-40-29)26-18-42-35(46-6)43-19-26/h12,18-22,24-25,32H,7-11,13-17H2,1-6H3
InChIKeyWXQXZICGWJACBJ-UHFFFAOYSA-N
XLogP7.06
TPSA116.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one?
The IUPAC name of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one (CID 162484685) is 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one.
What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one?
The canonical SMILES for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one is COc1ncc(-c2cnc(C(C(=O)CCC3(C)CC3)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1.
What is the InChIKey of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one?
The InChIKey is WXQXZICGWJACBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O2/c1-23-12-16-38-33(23)34-27(36(2,3)4)20-41-31(44-34)17-24-7-9-25(10-8-24)32(30(45)11-13-37(5)14-15-37)29-22-39-28(21-40-29)26-18-42-35(46-6)43-19-26/h12,18-22,24-25,32H,7-11,13-17H2,1-6H3.
What are the key properties of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one?
1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one has a molecular weight of 621.83 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-(1-methylcyclopropyl)butan-2-one is sourced from PubChem (CID 162484685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).