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

C19H27N7O4S — CID 123648675

IUPACN-[[1-(3-hydroxypropanoyl)azetidin-3-yl]methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=C(CCO)N1CC(CNS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)C1
InChIInChI=1S/C19H27N7O4S/c27-8-2-16(28)25-10-14(11-25)9-23-31(29,30)26-7-6-24(12-19(26)3-4-19)18-15-1-5-20-17(15)21-13-22-18/h1,5,13-14,23,27H,2-4,6-12H2,(H,20,21,22)
InChIKeyKGNMXLCMNKRNER-UHFFFAOYSA-N
MW449.54 g/mol
LogP-0.71
Rot. Bonds7

About 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

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 (PubChem CID 123648675) has the molecular formula C19H27N7O4S and a molecular weight of 449.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[1-(3-hydroxypropanoyl)azetidin-3-yl]methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID123648675
Molecular FormulaC19H27N7O4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC NameN-[[1-(3-hydroxypropanoyl)azetidin-3-yl]methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=C(CCO)N1CC(CNS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)C1
InChIInChI=1S/C19H27N7O4S/c27-8-2-16(28)25-10-14(11-25)9-23-31(29,30)26-7-6-24(12-19(26)3-4-19)18-15-1-5-20-17(15)21-13-22-18/h1,5,13-14,23,27H,2-4,6-12H2,(H,20,21,22)
InChIKeyKGNMXLCMNKRNER-UHFFFAOYSA-N
XLogP-0.71
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123666463
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-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123464932
N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411536
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
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-[[(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
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
4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
CID 57477508
8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide
CID 121267576
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCO)N1CC(CNS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)C1.
What is the InChIKey of 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?
The InChIKey is KGNMXLCMNKRNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4S/c27-8-2-16(28)25-10-14(11-25)9-23-31(29,30)26-7-6-24(12-19(26)3-4-19)18-15-1-5-20-17(15)21-13-22-18/h1,5,13-14,23,27H,2-4,6-12H2,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 449.54 g/mol, XLogP of -0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123648675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).