(4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine

C17H25N5O2S — CID 155346532

IUPAC(4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine
SMILESC[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CCCN(S(C)(=O)=O)C2
InChIInChI=1S/C17H25N5O2S/c1-17-10-21(16-14-5-7-18-15(14)19-12-20-16)9-6-13(17)4-3-8-22(11-17)25(2,23)24/h5,7,12-13H,3-4,6,8-11H2,1-2H3,(H,18,19,20)/t13-,17-/m0/s1
InChIKeyLFSHVVYNZRKJHO-GUYCJALGSA-N
MW363.49 g/mol
LogP1.85
Rot. Bonds2

About (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine

(4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine (PubChem CID 155346532) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine.

Molecular Properties

Compound Name(4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine
PubChem CID155346532
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name(4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine
SMILESC[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CCCN(S(C)(=O)=O)C2
InChIInChI=1S/C17H25N5O2S/c1-17-10-21(16-14-5-7-18-15(14)19-12-20-16)9-6-13(17)4-3-8-22(11-17)25(2,23)24/h5,7,12-13H,3-4,6,8-11H2,1-2H3,(H,18,19,20)/t13-,17-/m0/s1
InChIKeyLFSHVVYNZRKJHO-GUYCJALGSA-N
XLogP1.85
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-sulfonamide
CID 135250880
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
(4aR,8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 135242363
5-[8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]pyrazine-2-carbonitrile
CID 155323621
2-[[4-[(4aS,7aS)-7a-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;(3aS,7aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-sulfonamide;(3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-sulfonamide;sulfamide
CID 158105341
6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 142402868
5-methyl-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
CID 136513090
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 139013262
4-(3-ethyl-3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 139004861

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine?
The IUPAC name of (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine (CID 155346532) is (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine.
What is the SMILES notation for (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine?
The canonical SMILES for (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine is C[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CCCN(S(C)(=O)=O)C2.
What is the InChIKey of (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine?
The InChIKey is LFSHVVYNZRKJHO-GUYCJALGSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-17-10-21(16-14-5-7-18-15(14)19-12-20-16)9-6-13(17)4-3-8-22(11-17)25(2,23)24/h5,7,12-13H,3-4,6,8-11H2,1-2H3,(H,18,19,20)/t13-,17-/m0/s1.
What are the key properties of (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine?
(4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine has a molecular weight of 363.49 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine is sourced from PubChem (CID 155346532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).