azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone

C22H27N5O3 — CID 178036828

IUPACazetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone
SMILESCc1nc(N[C@@H]2CCC[C@H](C(=O)N3CCC3)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C22H27N5O3/c1-13-19(17-6-7-18-16(20(17)28)8-11-30-18)25-26-22(23-13)24-15-5-2-4-14(12-15)21(29)27-9-3-10-27/h6-7,14-15,28H,2-5,8-12H2,1H3,(H,23,24,26)/t14-,15+/m0/s1
InChIKeyORCPKZJLLYXYAS-LSDHHAIUSA-N
MW409.49 g/mol
LogP2.69
Rot. Bonds4

About azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone

azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone (PubChem CID 178036828) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone
PubChem CID178036828
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nameazetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone
SMILESCc1nc(N[C@@H]2CCC[C@H](C(=O)N3CCC3)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C22H27N5O3/c1-13-19(17-6-7-18-16(20(17)28)8-11-30-18)25-26-22(23-13)24-15-5-2-4-14(12-15)21(29)27-9-3-10-27/h6-7,14-15,28H,2-5,8-12H2,1H3,(H,23,24,26)/t14-,15+/m0/s1
InChIKeyORCPKZJLLYXYAS-LSDHHAIUSA-N
XLogP2.69
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone with MolForge

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Related Compounds

trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 178036831
cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 178036840
5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
CID 171787638
2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 171763636
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
CID 176918117
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
5-(4-amino-1-methylpyrazolo[4,5-d]pyridazin-7-yl)-2,3-dihydro-1-benzofuran-4-ol
CID 168890099
7-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110803809
cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
CID 134710071
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124
(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol
CID 171763563

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone?
The IUPAC name of azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone (CID 178036828) is azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone?
The canonical SMILES for azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone is Cc1nc(N[C@@H]2CCC[C@H](C(=O)N3CCC3)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone?
The InChIKey is ORCPKZJLLYXYAS-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-13-19(17-6-7-18-16(20(17)28)8-11-30-18)25-26-22(23-13)24-15-5-2-4-14(12-15)21(29)27-9-3-10-27/h6-7,14-15,28H,2-5,8-12H2,1H3,(H,23,24,26)/t14-,15+/m0/s1.
What are the key properties of azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone?
azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone has a molecular weight of 409.49 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 178036828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).