2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide

C19H26N6O5S2 — CID 123793070

IUPAC2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide
SMILESCC1C(C(=O)NS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CCCS1(=O)=O
InChIInChI=1S/C19H26N6O5S2/c1-13-14(3-2-10-31(13,27)28)18(26)23-32(29,30)25-9-8-24(11-19(25)5-6-19)17-15-4-7-20-16(15)21-12-22-17/h4,7,12-14H,2-3,5-6,8-11H2,1H3,(H,23,26)(H,20,21,22)
InChIKeyCFNQUKZHUKQUQG-UHFFFAOYSA-N
MW482.59 g/mol
LogP0.19
Rot. Bonds4

About 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide

2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide (PubChem CID 123793070) has the molecular formula C19H26N6O5S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide
PubChem CID123793070
Molecular FormulaC19H26N6O5S2
Molecular Weight482.59 g/mol
Exact Mass482.14
IUPAC Name2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide
SMILESCC1C(C(=O)NS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CCCS1(=O)=O
InChIInChI=1S/C19H26N6O5S2/c1-13-14(3-2-10-31(13,27)28)18(26)23-32(29,30)25-9-8-24(11-19(25)5-6-19)17-15-4-7-20-16(15)21-12-22-17/h4,7,12-14H,2-3,5-6,8-11H2,1H3,(H,23,26)(H,20,21,22)
InChIKeyCFNQUKZHUKQUQG-UHFFFAOYSA-N
XLogP0.19
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide with MolForge

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Related Compounds

4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide
CID 123668531
N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]acetamide
CID 118649794
N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649761
N-[[1-(3-hydroxypropanoyl)azetidin-3-yl]methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123648675
N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123666463
N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123945546
N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411877
N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123464932
N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649779
N-[(4-tert-butylcyclohexyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57410946
3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid
CID 121267541
N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide?
The IUPAC name of 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide (CID 123793070) is 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide.
What is the SMILES notation for 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide?
The canonical SMILES for 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide is CC1C(C(=O)NS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CCCS1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide?
The InChIKey is CFNQUKZHUKQUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5S2/c1-13-14(3-2-10-31(13,27)28)18(26)23-32(29,30)25-9-8-24(11-19(25)5-6-19)17-15-4-7-20-16(15)21-12-22-17/h4,7,12-14H,2-3,5-6,8-11H2,1H3,(H,23,26)(H,20,21,22).
What are the key properties of 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide?
2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide is sourced from PubChem (CID 123793070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).