4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine

C21H22N4O4S2 — CID 134486688

IUPAC4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine
SMILESCCCS(=O)c1oc2nc(-c3nccs3)nc(-c3ccc(OCCOC)cc3)c2c1N
InChIInChI=1S/C21H22N4O4S2/c1-3-12-31(26)21-16(22)15-17(13-4-6-14(7-5-13)28-10-9-27-2)24-18(25-19(15)29-21)20-23-8-11-30-20/h4-8,11H,3,9-10,12,22H2,1-2H3
InChIKeyDNVZLPZBKZZUDU-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.14
Rot. Bonds9

About 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine

4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine (PubChem CID 134486688) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine
PubChem CID134486688
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine
SMILESCCCS(=O)c1oc2nc(-c3nccs3)nc(-c3ccc(OCCOC)cc3)c2c1N
InChIInChI=1S/C21H22N4O4S2/c1-3-12-31(26)21-16(22)15-17(13-4-6-14(7-5-13)28-10-9-27-2)24-18(25-19(15)29-21)20-23-8-11-30-20/h4-8,11H,3,9-10,12,22H2,1-2H3
InChIKeyDNVZLPZBKZZUDU-UHFFFAOYSA-N
XLogP4.14
TPSA113.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
The IUPAC name of 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine (CID 134486688) is 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine is CCCS(=O)c1oc2nc(-c3nccs3)nc(-c3ccc(OCCOC)cc3)c2c1N.
What is the InChIKey of 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
The InChIKey is DNVZLPZBKZZUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-3-12-31(26)21-16(22)15-17(13-4-6-14(7-5-13)28-10-9-27-2)24-18(25-19(15)29-21)20-23-8-11-30-20/h4-8,11H,3,9-10,12,22H2,1-2H3.
What are the key properties of 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine has a molecular weight of 458.57 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethoxy)phenyl]-6-propylsulfinyl-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 134486688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).