N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine

C21H15ClFN3OS — CID 24752840

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine
SMILESC=Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIInChI=1S/C21H15ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h2-10,12H,1,11H2,(H,24,25,26)
InChIKeyJIGVSEGWXGVUQI-UHFFFAOYSA-N
MW411.89 g/mol
LogP6.45
Rot. Bonds6

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 24752840) has the molecular formula C21H15ClFN3OS and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine
PubChem CID24752840
Molecular FormulaC21H15ClFN3OS
Molecular Weight411.89 g/mol
Exact Mass411.06
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine
SMILESC=Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIInChI=1S/C21H15ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h2-10,12H,1,11H2,(H,24,25,26)
InChIKeyJIGVSEGWXGVUQI-UHFFFAOYSA-N
XLogP6.45
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine (CID 24752840) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine is C=Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine?
The InChIKey is JIGVSEGWXGVUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h2-10,12H,1,11H2,(H,24,25,26).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 411.89 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 24752840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).