3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one

C22H31N7O2 — CID 134107764

IUPAC3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1nc(NCCCc2ccccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H31N7O2/c30-19-18(10-4-5-11-23-19)25-21-26-20(24-12-6-9-17-7-2-1-3-8-17)27-22(28-21)29-13-15-31-16-14-29/h1-3,7-8,18H,4-6,9-16H2,(H,23,30)(H2,24,25,26,27,28)
InChIKeyYMFBSOMZFSQXJJ-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.83
Rot. Bonds8

About 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one

3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one (PubChem CID 134107764) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one
PubChem CID134107764
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1nc(NCCCc2ccccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H31N7O2/c30-19-18(10-4-5-11-23-19)25-21-26-20(24-12-6-9-17-7-2-1-3-8-17)27-22(28-21)29-13-15-31-16-14-29/h1-3,7-8,18H,4-6,9-16H2,(H,23,30)(H2,24,25,26,27,28)
InChIKeyYMFBSOMZFSQXJJ-UHFFFAOYSA-N
XLogP1.83
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide
CID 134107761
3-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]piperidin-2-one
CID 80797911
3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one
CID 134108260
N-[1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide
CID 77142043
3-(2-phenylethylamino)azepan-2-one
CID 43199237
3-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]azepan-2-one
CID 56797269
2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-morpholin-4-yl-4-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 23758298
2-N-cyclopentyl-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 685113
3-(2-phenylethylamino)piperidin-2-one
CID 62093018
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
2-[[4-(2-phenylethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
CID 23872858
2-N-cyclobutyl-4-N-ethyl-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80826457

Frequently Asked Questions

What is the IUPAC name of 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
The IUPAC name of 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one (CID 134107764) is 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one.
What is the SMILES notation for 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
The canonical SMILES for 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one is O=C1NCCCCC1Nc1nc(NCCCc2ccccc2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
The InChIKey is YMFBSOMZFSQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c30-19-18(10-4-5-11-23-19)25-21-26-20(24-12-6-9-17-7-2-1-3-8-17)27-22(28-21)29-13-15-31-16-14-29/h1-3,7-8,18H,4-6,9-16H2,(H,23,30)(H2,24,25,26,27,28).
What are the key properties of 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one has a molecular weight of 425.54 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-morpholin-4-yl-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one is sourced from PubChem (CID 134107764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).