(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

C14H20N6O2S — CID 135250880

IUPAC(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
SMILESC[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CN(S(N)(=O)=O)C2
InChIInChI=1S/C14H20N6O2S/c1-14-7-19(13-11-2-4-16-12(11)17-9-18-13)5-3-10(14)6-20(8-14)23(15,21)22/h2,4,9-10H,3,5-8H2,1H3,(H2,15,21,22)(H,16,17,18)/t10-,14+/m1/s1
InChIKeyWMPXBBCGKGLHBE-YGRLFVJLSA-N
MW336.42 g/mol
LogP0.31
Rot. Bonds2

About (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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-sulfonamide (PubChem CID 135250880) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135250880
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name(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
SMILESC[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CN(S(N)(=O)=O)C2
InChIInChI=1S/C14H20N6O2S/c1-14-7-19(13-11-2-4-16-12(11)17-9-18-13)5-3-10(14)6-20(8-14)23(15,21)22/h2,4,9-10H,3,5-8H2,1H3,(H2,15,21,22)(H,16,17,18)/t10-,14+/m1/s1
InChIKeyWMPXBBCGKGLHBE-YGRLFVJLSA-N
XLogP0.31
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
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-[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
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
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
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CN(c3ncnc4[nH]ccc34)CC[C@@H]1CN(S(N)(=O)=O)C2.
What is the InChIKey of (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?
The InChIKey is WMPXBBCGKGLHBE-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-14-7-19(13-11-2-4-16-12(11)17-9-18-13)5-3-10(14)6-20(8-14)23(15,21)22/h2,4,9-10H,3,5-8H2,1H3,(H2,15,21,22)(H,16,17,18)/t10-,14+/m1/s1.
What are the key properties of (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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-sulfonamide has a molecular weight of 336.42 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135250880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).