4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one

C20H24N6O4S — CID 165010219

IUPAC4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one
SMILESCS(=O)(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1
InChIInChI=1S/C20H24N6O4S/c1-31(28,29)26-9-13(10-26)3-2-4-16(27)18-15-11-25(8-6-17(15)30-24-18)20-14-5-7-21-19(14)22-12-23-20/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23)
InChIKeyDRPGCTLKFPVMKI-UHFFFAOYSA-N
MW444.52 g/mol
LogP1.75
Rot. Bonds7

About 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one

4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one (PubChem CID 165010219) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one
PubChem CID165010219
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one
SMILESCS(=O)(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1
InChIInChI=1S/C20H24N6O4S/c1-31(28,29)26-9-13(10-26)3-2-4-16(27)18-15-11-25(8-6-17(15)30-24-18)20-14-5-7-21-19(14)22-12-23-20/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23)
InChIKeyDRPGCTLKFPVMKI-UHFFFAOYSA-N
XLogP1.75
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one with MolForge

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Related Compounds

3-(1-methylsulfonylpyrrolidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one
CID 165027155
5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
CID 164977495
3-(2-hydroxycyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one
CID 164967476
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155124
tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 165065049
4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one
CID 164977169
(3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone
CID 155701900
1-(3-aminopropyl)cyclopropan-1-ol;5-(1-hydroxycyclopropyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 165028143
1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
CID 165088949
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154996
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154964
N-[2-(1-hydroxycyclopropyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154947

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?
The IUPAC name of 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one (CID 165010219) is 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one.
What is the SMILES notation for 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?
The canonical SMILES for 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one is CS(=O)(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.
What is the InChIKey of 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?
The InChIKey is DRPGCTLKFPVMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-31(28,29)26-9-13(10-26)3-2-4-16(27)18-15-11-25(8-6-17(15)30-24-18)20-14-5-7-21-19(14)22-12-23-20/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23).
What are the key properties of 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?
4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one has a molecular weight of 444.52 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one is sourced from PubChem (CID 165010219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).