(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

C16H24N6O2S — CID 135242363

IUPAC(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
SMILESCC[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CCN(S(N)(=O)=O)C2
InChIInChI=1S/C16H24N6O2S/c1-2-16-9-21(15-13-3-6-18-14(13)19-11-20-15)7-4-12(16)5-8-22(10-16)25(17,23)24/h3,6,11-12H,2,4-5,7-10H2,1H3,(H2,17,23,24)(H,18,19,20)/t12-,16+/m1/s1
InChIKeyOGFAFLQFVXBUOU-WBMJQRKESA-N
MW364.48 g/mol
LogP1.09
Rot. Bonds3

About (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

(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 (PubChem CID 135242363) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135242363
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Name(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
SMILESCC[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CCN(S(N)(=O)=O)C2
InChIInChI=1S/C16H24N6O2S/c1-2-16-9-21(15-13-3-6-18-14(13)19-11-20-15)7-4-12(16)5-8-22(10-16)25(17,23)24/h3,6,11-12H,2,4-5,7-10H2,1H3,(H2,17,23,24)(H,18,19,20)/t12-,16+/m1/s1
InChIKeyOGFAFLQFVXBUOU-WBMJQRKESA-N
XLogP1.09
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(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;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate
CID 157149275
(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
(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
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
4-(3-ethyl-3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 139004861
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
5-methyl-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
CID 136513090
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411294

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CCN(S(N)(=O)=O)C2.
What is the InChIKey of (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?
The InChIKey is OGFAFLQFVXBUOU-WBMJQRKESA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-2-16-9-21(15-13-3-6-18-14(13)19-11-20-15)7-4-12(16)5-8-22(10-16)25(17,23)24/h3,6,11-12H,2,4-5,7-10H2,1H3,(H2,17,23,24)(H,18,19,20)/t12-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.48 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135242363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).