N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine

C23H23N4O2PS — CID 89451926

IUPACN-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESC=CPOc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCC5)co4)sc23)c1
InChIInChI=1S/C23H23N4O2PS/c1-2-30-29-18-7-5-6-17(11-18)26-23-22-19(24-15-25-23)12-21(31-22)20-10-16(14-28-20)13-27-8-3-4-9-27/h2,5-7,10-12,14-15,30H,1,3-4,8-9,13H2,(H,24,25,26)
InChIKeyWFRZOVDAPNRACT-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.41
Rot. Bonds8

About N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine

N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 89451926) has the molecular formula C23H23N4O2PS and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID89451926
Molecular FormulaC23H23N4O2PS
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC NameN-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESC=CPOc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCC5)co4)sc23)c1
InChIInChI=1S/C23H23N4O2PS/c1-2-30-29-18-7-5-6-17(11-18)26-23-22-19(24-15-25-23)12-21(31-22)20-10-16(14-28-20)13-27-8-3-4-9-27/h2,5-7,10-12,14-15,30H,1,3-4,8-9,13H2,(H,24,25,26)
InChIKeyWFRZOVDAPNRACT-UHFFFAOYSA-N
XLogP6.41
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 89451926) is N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is C=CPOc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCC5)co4)sc23)c1.
What is the InChIKey of N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is WFRZOVDAPNRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N4O2PS/c1-2-30-29-18-7-5-6-17(11-18)26-23-22-19(24-15-25-23)12-21(31-22)20-10-16(14-28-20)13-27-8-3-4-9-27/h2,5-7,10-12,14-15,30H,1,3-4,8-9,13H2,(H,24,25,26).
What are the key properties of N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 450.50 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 89451926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).