1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one

C37H49N7O2 — CID 162484575

IUPAC1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one
SMILESCOc1ncc(-c2cnc(C(C(=O)CCC(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC(C)=C5C)n4)CC3)cn2)cn1
InChIInChI=1S/C37H49N7O2/c1-22(2)9-14-31(45)33(30-21-38-29(20-39-30)27-17-42-36(46-8)43-18-27)26-12-10-25(11-13-26)15-32-40-19-28(37(5,6)7)35(44-32)34-24(4)23(3)16-41-34/h17-22,25-26,33H,9-16H2,1-8H3
InChIKeyZHHMTSUXFWQXLG-UHFFFAOYSA-N
MW623.85 g/mol
LogP7.31
Rot. Bonds11

About 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one

1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one (PubChem CID 162484575) has the molecular formula C37H49N7O2 and a molecular weight of 623.85 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one
PubChem CID162484575
Molecular FormulaC37H49N7O2
Molecular Weight623.85 g/mol
Exact Mass623.39
IUPAC Name1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one
SMILESCOc1ncc(-c2cnc(C(C(=O)CCC(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC(C)=C5C)n4)CC3)cn2)cn1
InChIInChI=1S/C37H49N7O2/c1-22(2)9-14-31(45)33(30-21-38-29(20-39-30)27-17-42-36(46-8)43-18-27)26-12-10-25(11-13-26)15-32-40-19-28(37(5,6)7)35(44-32)34-24(4)23(3)16-41-34/h17-22,25-26,33H,9-16H2,1-8H3
InChIKeyZHHMTSUXFWQXLG-UHFFFAOYSA-N
XLogP7.31
TPSA116.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one?
The IUPAC name of 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one (CID 162484575) is 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one.
What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one?
The canonical SMILES for 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one is COc1ncc(-c2cnc(C(C(=O)CCC(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC(C)=C5C)n4)CC3)cn2)cn1.
What is the InChIKey of 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one?
The InChIKey is ZHHMTSUXFWQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O2/c1-22(2)9-14-31(45)33(30-21-38-29(20-39-30)27-17-42-36(46-8)43-18-27)26-12-10-25(11-13-26)15-32-40-19-28(37(5,6)7)35(44-32)34-24(4)23(3)16-41-34/h17-22,25-26,33H,9-16H2,1-8H3.
What are the key properties of 1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one?
1-[4-[[5-tert-butyl-4-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one has a molecular weight of 623.85 g/mol, XLogP of 7.31, 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-(3,4-dimethyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5-methylhexan-2-one is sourced from PubChem (CID 162484575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).