1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one

C23H32N4O3 — CID 159012119

IUPAC1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
SMILESCc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(O)(C(C)O)CC4)C3)c2c1
InChIInChI=1S/C23H32N4O3/c1-15-3-4-21-20(9-15)22(26-14-25-21)24-11-19(29)10-17-12-27(13-17)18-5-7-23(30,8-6-18)16(2)28/h3-4,9,14,16-18,28,30H,5-8,10-13H2,1-2H3,(H,24,25,26)
InChIKeyXAGFTDZTTOYRLI-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.30
Rot. Bonds7

About 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one

1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one (PubChem CID 159012119) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one.

Molecular Properties

Compound Name1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
PubChem CID159012119
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
SMILESCc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(O)(C(C)O)CC4)C3)c2c1
InChIInChI=1S/C23H32N4O3/c1-15-3-4-21-20(9-15)22(26-14-25-21)24-11-19(29)10-17-12-27(13-17)18-5-7-23(30,8-6-18)16(2)28/h3-4,9,14,16-18,28,30H,5-8,10-13H2,1-2H3,(H,24,25,26)
InChIKeyXAGFTDZTTOYRLI-UHFFFAOYSA-N
XLogP2.30
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one with MolForge

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Related Compounds

1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
CID 159012121
1-(1-cyclohexylazetidin-3-yl)-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
CID 58562541
1-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
CID 58562729
1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562880
1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562566
1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562511
1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562570
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(6-methylquinazolin-4-yl)amino]acetamide
CID 58562914
1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
CID 58562642
N-[1-[4-hydroxy-4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176353
1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one
CID 58562711
1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)
CID 158253953

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The IUPAC name of 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one (CID 159012119) is 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one.
What is the SMILES notation for 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The canonical SMILES for 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one is Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(O)(C(C)O)CC4)C3)c2c1.
What is the InChIKey of 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The InChIKey is XAGFTDZTTOYRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-3-4-21-20(9-15)22(26-14-25-21)24-11-19(29)10-17-12-27(13-17)18-5-7-23(30,8-6-18)16(2)28/h3-4,9,14,16-18,28,30H,5-8,10-13H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one has a molecular weight of 412.53 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-hydroxy-4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one is sourced from PubChem (CID 159012119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).