1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C30H39N5OS — CID 142229958

IUPAC1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)C2CCC2C2CCC(CCCc3nc(N(C)C)c4ccccc4n3)CC2)n1
InChIInChI=1S/C30H39N5OS/c1-20-17-18-31-30(32-20)37-19-27(36)24-16-15-23(24)22-13-11-21(12-14-22)7-6-10-28-33-26-9-5-4-8-25(26)29(34-28)35(2)3/h4-5,8-9,17-18,21-24H,6-7,10-16,19H2,1-3H3
InChIKeyDTWODVGNJSDJEN-UHFFFAOYSA-N
MW517.74 g/mol
LogP6.31
Rot. Bonds10

About 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 142229958) has the molecular formula C30H39N5OS and a molecular weight of 517.74 g/mol. Its IUPAC name is 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID142229958
Molecular FormulaC30H39N5OS
Molecular Weight517.74 g/mol
Exact Mass517.29
IUPAC Name1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)C2CCC2C2CCC(CCCc3nc(N(C)C)c4ccccc4n3)CC2)n1
InChIInChI=1S/C30H39N5OS/c1-20-17-18-31-30(32-20)37-19-27(36)24-16-15-23(24)22-13-11-21(12-14-22)7-6-10-28-33-26-9-5-4-8-25(26)29(34-28)35(2)3/h4-5,8-9,17-18,21-24H,6-7,10-16,19H2,1-3H3
InChIKeyDTWODVGNJSDJEN-UHFFFAOYSA-N
XLogP6.31
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone
CID 142229933
ethane;2-[4-(4-ethylcyclohexyl)butyl]-N,N-dimethylquinazolin-4-amine
CID 142229131
1-acetyl-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]piperidine-4-carboxamide
CID 142229142
N,N-dimethyl-2-[3-[4-[(quinolin-8-ylmethylamino)methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142228277
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
N,N-dimethyl-2-[4-[4-[(5-phenylpentylamino)methyl]cyclohexyl]butyl]quinazolin-4-amine
CID 142229578
N,N-dimethyl-2-[3-[4-[[(2-methyl-5-phenylfuran-3-yl)methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142231140
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide
CID 142229339
N,N-dimethyl-2-[3-[2-(pyridin-2-ylmethylamino)spiro[2.5]octan-6-yl]propyl]quinazolin-4-amine
CID 142229280
N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 142230208
2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
CID 142230693
2-[2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]ethyl]benzamide
CID 142667408

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 142229958) is 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)C2CCC2C2CCC(CCCc3nc(N(C)C)c4ccccc4n3)CC2)n1.
What is the InChIKey of 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is DTWODVGNJSDJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5OS/c1-20-17-18-31-30(32-20)37-19-27(36)24-16-15-23(24)22-13-11-21(12-14-22)7-6-10-28-33-26-9-5-4-8-25(26)29(34-28)35(2)3/h4-5,8-9,17-18,21-24H,6-7,10-16,19H2,1-3H3.
What are the key properties of 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 517.74 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 142229958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).