4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine

C24H32N5O5S- — CID 136623366

IUPAC4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine
SMILESCCCn1cc(C)c2c(=O)[nH]c(-c3cc(N(CCN4CCOCC4)S(=O)[O-])ccc3OCC)nc21
InChIInChI=1S/C24H33N5O5S/c1-4-8-28-16-17(3)21-23(28)25-22(26-24(21)30)19-15-18(6-7-20(19)34-5-2)29(35(31)32)10-9-27-11-13-33-14-12-27/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,31,32)(H,25,26,30)/p-1
InChIKeyVDYPRHGOPIVVSW-UHFFFAOYSA-M
MW502.62 g/mol
LogP2.44
Rot. Bonds10

About 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine

4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine (PubChem CID 136623366) has the molecular formula C24H32N5O5S- and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine
PubChem CID136623366
Molecular FormulaC24H32N5O5S-
Molecular Weight502.62 g/mol
Exact Mass502.21
IUPAC Name4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine
SMILESCCCn1cc(C)c2c(=O)[nH]c(-c3cc(N(CCN4CCOCC4)S(=O)[O-])ccc3OCC)nc21
InChIInChI=1S/C24H33N5O5S/c1-4-8-28-16-17(3)21-23(28)25-22(26-24(21)30)19-15-18(6-7-20(19)34-5-2)29(35(31)32)10-9-27-11-13-33-14-12-27/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,31,32)(H,25,26,30)/p-1
InChIKeyVDYPRHGOPIVVSW-UHFFFAOYSA-M
XLogP2.44
TPSA115.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine with MolForge

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Related Compounds

6-[2-ethoxy-5-(2-morpholin-4-ylacetyl)phenyl]-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135738544
5-[2-ethoxy-5-(2-morpholin-4-ylacetyl)phenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135721192
N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135884498
5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 142170296
N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide
CID 135908323
N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135771974
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide
CID 59868473
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 135769586
N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide
CID 139700762
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964421
2-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769472
2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine?
The IUPAC name of 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine (CID 136623366) is 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine is CCCn1cc(C)c2c(=O)[nH]c(-c3cc(N(CCN4CCOCC4)S(=O)[O-])ccc3OCC)nc21.
What is the InChIKey of 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine?
The InChIKey is VDYPRHGOPIVVSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N5O5S/c1-4-8-28-16-17(3)21-23(28)25-22(26-24(21)30)19-15-18(6-7-20(19)34-5-2)29(35(31)32)10-9-27-11-13-33-14-12-27/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,31,32)(H,25,26,30)/p-1.
What are the key properties of 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine?
4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine has a molecular weight of 502.62 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-N-sulfinatoanilino]ethyl]morpholine is sourced from PubChem (CID 136623366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).