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

C23H15ClFN3O2S — CID 44571435

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccco5)cc34)cc2Cl)c1
InChIInChI=1S/C23H15ClFN3O2S/c24-18-10-16(6-7-19(18)30-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-29-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)
InChIKeyZXVPQQUYVOHTBO-UHFFFAOYSA-N
MW451.91 g/mol
LogP7.07
Rot. Bonds6

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 44571435) has the molecular formula C23H15ClFN3O2S and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID44571435
Molecular FormulaC23H15ClFN3O2S
Molecular Weight451.91 g/mol
Exact Mass451.06
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccco5)cc34)cc2Cl)c1
InChIInChI=1S/C23H15ClFN3O2S/c24-18-10-16(6-7-19(18)30-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-29-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)
InChIKeyZXVPQQUYVOHTBO-UHFFFAOYSA-N
XLogP7.07
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine (CID 44571435) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccco5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZXVPQQUYVOHTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O2S/c24-18-10-16(6-7-19(18)30-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-29-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 451.91 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44571435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).