7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine

C23H23N5O4S — CID 171358526

IUPAC7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCOc1cccc(S(=O)(=O)c2c[nH]c3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C23H23N5O4S/c1-31-18-3-2-4-19(13-18)33(29,30)21-15-24-20-14-25-23(27-22(20)21)26-16-5-7-17(8-6-16)28-9-11-32-12-10-28/h2-8,13-15,24H,9-12H2,1H3,(H,25,26,27)
InChIKeyKIAYHDTVJSCBLA-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.38
Rot. Bonds6

About 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine

7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 171358526) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID171358526
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCOc1cccc(S(=O)(=O)c2c[nH]c3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C23H23N5O4S/c1-31-18-3-2-4-19(13-18)33(29,30)21-15-24-20-14-25-23(27-22(20)21)26-16-5-7-17(8-6-16)28-9-11-32-12-10-28/h2-8,13-15,24H,9-12H2,1H3,(H,25,26,27)
InChIKeyKIAYHDTVJSCBLA-UHFFFAOYSA-N
XLogP3.38
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine (CID 171358526) is 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine is COc1cccc(S(=O)(=O)c2c[nH]c3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.
What is the InChIKey of 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is KIAYHDTVJSCBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-31-18-3-2-4-19(13-18)33(29,30)21-15-24-20-14-25-23(27-22(20)21)26-16-5-7-17(8-6-16)28-9-11-32-12-10-28/h2-8,13-15,24H,9-12H2,1H3,(H,25,26,27).
What are the key properties of 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 465.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 171358526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).