[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid

C17H20N4O3S — CID 174623074

IUPAC[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1
InChIInChI=1S/C17H20N4O3S/c22-25(23)11-12-1-3-13(4-2-12)16-19-15-10-18-9-14(15)17(20-16)21-5-7-24-8-6-21/h1-4,18H,5-11H2,(H,22,23)
InChIKeyGDGULPXDCMOBNZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.31
Rot. Bonds4

About [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid

[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid (PubChem CID 174623074) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid
PubChem CID174623074
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1
InChIInChI=1S/C17H20N4O3S/c22-25(23)11-12-1-3-13(4-2-12)16-19-15-10-18-9-14(15)17(20-16)21-5-7-24-8-6-21/h1-4,18H,5-11H2,(H,22,23)
InChIKeyGDGULPXDCMOBNZ-UHFFFAOYSA-N
XLogP1.31
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride
CID 171365336
4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
CID 83863076
2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 159846134
1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 56896923
4-(2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine
CID 117101498
1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 56884023
4-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 95710949
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
(4-piperazin-1-ylphenyl)methanesulfinic acid
CID 174675760
4-[2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine
CID 171365331
2-phenyl-4-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 3654198
1-ethyl-3-[4-[4-morpholin-4-yl-7-(1,3-oxazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea;methane
CID 157382790

Frequently Asked Questions

What is the IUPAC name of [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid (CID 174623074) is [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1.
What is the InChIKey of [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid?
The InChIKey is GDGULPXDCMOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-25(23)11-12-1-3-13(4-2-12)16-19-15-10-18-9-14(15)17(20-16)21-5-7-24-8-6-21/h1-4,18H,5-11H2,(H,22,23).
What are the key properties of [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid?
[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid has a molecular weight of 360.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174623074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).