(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H29N5O2S — CID 91638703

IUPAC(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H29N5O2S/c1-14-9-15(2)24-22(23-14)25-18(7-8-30-3)21(29)26-11-16-10-17(13-26)19-5-4-6-20(28)27(19)12-16/h4-6,9,16-18H,7-8,10-13H2,1-3H3,(H,23,24,25)/t16-,17+,18?/m1/s1
InChIKeyPHWAKMMQCNVRPB-DVKDBIPTSA-N
MW427.57 g/mol
LogP2.43
Rot. Bonds6

About (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 91638703) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID91638703
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H29N5O2S/c1-14-9-15(2)24-22(23-14)25-18(7-8-30-3)21(29)26-11-16-10-17(13-26)19-5-4-6-20(28)27(19)12-16/h4-6,9,16-18H,7-8,10-13H2,1-3H3,(H,23,24,25)/t16-,17+,18?/m1/s1
InChIKeyPHWAKMMQCNVRPB-DVKDBIPTSA-N
XLogP2.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate
CID 45371552
N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3850717
N-[1-(3,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3744926
(1R,9R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40937753
N-[(2R)-4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]acetamide
CID 98135176
N-[1-(4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3469722
N-[(2S)-1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 171157083
(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 99638384
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-methylsulfanyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butan-2-yl]propanamide
CID 163093067
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 71705348

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 91638703) is (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSCCC(Nc1nc(C)cc(C)n1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PHWAKMMQCNVRPB-DVKDBIPTSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-14-9-15(2)24-22(23-14)25-18(7-8-30-3)21(29)26-11-16-10-17(13-26)19-5-4-6-20(28)27(19)12-16/h4-6,9,16-18H,7-8,10-13H2,1-3H3,(H,23,24,25)/t16-,17+,18?/m1/s1.
What are the key properties of (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 427.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 91638703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).