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'}

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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).