2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone

C33H38ClFN8O2 — CID 162484872

IUPAC2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone
SMILESCOc1ncc(-c2cnc(C(C(=O)N3CC(F)C3)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5Cl)n4)CC3)cn2)cn1
InChIInChI=1S/C33H38ClFN8O2/c1-33(2,3)23-14-39-27(42-29(23)30-24(34)9-10-36-30)11-19-5-7-20(8-6-19)28(31(44)43-17-22(35)18-43)26-16-37-25(15-38-26)21-12-40-32(45-4)41-13-21/h9,12-16,19-20,22,28H,5-8,10-11,17-18H2,1-4H3
InChIKeyDDGPXSZBQXDSLJ-UHFFFAOYSA-N
MW633.17 g/mol
LogP5.27
Rot. Bonds8

About 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone

2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone (PubChem CID 162484872) has the molecular formula C33H38ClFN8O2 and a molecular weight of 633.17 g/mol. Its IUPAC name is 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone
PubChem CID162484872
Molecular FormulaC33H38ClFN8O2
Molecular Weight633.17 g/mol
Exact Mass632.28
IUPAC Name2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone
SMILESCOc1ncc(-c2cnc(C(C(=O)N3CC(F)C3)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5Cl)n4)CC3)cn2)cn1
InChIInChI=1S/C33H38ClFN8O2/c1-33(2,3)23-14-39-27(42-29(23)30-24(34)9-10-36-30)11-19-5-7-20(8-6-19)28(31(44)43-17-22(35)18-43)26-16-37-25(15-38-26)21-12-40-32(45-4)41-13-21/h9,12-16,19-20,22,28H,5-8,10-11,17-18H2,1-4H3
InChIKeyDDGPXSZBQXDSLJ-UHFFFAOYSA-N
XLogP5.27
TPSA119.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.17
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone (CID 162484872) is 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone is COc1ncc(-c2cnc(C(C(=O)N3CC(F)C3)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5Cl)n4)CC3)cn2)cn1.
What is the InChIKey of 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?
The InChIKey is DDGPXSZBQXDSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN8O2/c1-33(2,3)23-14-39-27(42-29(23)30-24(34)9-10-36-30)11-19-5-7-20(8-6-19)28(31(44)43-17-22(35)18-43)26-16-37-25(15-38-26)21-12-40-32(45-4)41-13-21/h9,12-16,19-20,22,28H,5-8,10-11,17-18H2,1-4H3.
What are the key properties of 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?
2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone has a molecular weight of 633.17 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-tert-butyl-4-(4-chloro-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-(3-fluoroazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 162484872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).