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

C21H13ClFN3OS — CID 25218695

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H13ClFN3OS/c1-2-16-10-17-20(24-12-25-21(17)28-16)26-15-6-7-19(18(22)9-15)27-11-13-4-3-5-14(23)8-13/h1,3-10,12H,11H2,(H,24,25,26)
InChIKeyPOJRAIDOFSJODM-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.79
Rot. Bonds5

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 25218695) has the molecular formula C21H13ClFN3OS and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine
PubChem CID25218695
Molecular FormulaC21H13ClFN3OS
Molecular Weight409.87 g/mol
Exact Mass409.05
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H13ClFN3OS/c1-2-16-10-17-20(24-12-25-21(17)28-16)26-15-6-7-19(18(22)9-15)27-11-13-4-3-5-14(23)8-13/h1,3-10,12H,11H2,(H,24,25,26)
InChIKeyPOJRAIDOFSJODM-UHFFFAOYSA-N
XLogP5.79
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine (CID 25218695) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine is C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is POJRAIDOFSJODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3OS/c1-2-16-10-17-20(24-12-25-21(17)28-16)26-15-6-7-19(18(22)9-15)27-11-13-4-3-5-14(23)8-13/h1,3-10,12H,11H2,(H,24,25,26).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethynylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 409.87 g/mol, XLogP of 5.79, 5 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-ethynylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 25218695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).