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

C23H15ClFN3OS2 — CID 44571453

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccs5)cc34)cc2Cl)c1
InChIInChI=1S/C23H15ClFN3OS2/c24-18-10-16(6-7-19(18)29-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-30-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)
InChIKeyPBIJKZCHYCDPPC-UHFFFAOYSA-N
MW467.98 g/mol
LogP7.53
Rot. Bonds6

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 44571453) has the molecular formula C23H15ClFN3OS2 and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID44571453
Molecular FormulaC23H15ClFN3OS2
Molecular Weight467.98 g/mol
Exact Mass467.03
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccs5)cc34)cc2Cl)c1
InChIInChI=1S/C23H15ClFN3OS2/c24-18-10-16(6-7-19(18)29-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-30-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)
InChIKeyPBIJKZCHYCDPPC-UHFFFAOYSA-N
XLogP7.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 57.53
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-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 44571453) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccs5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PBIJKZCHYCDPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3OS2/c24-18-10-16(6-7-19(18)29-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-30-20)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-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 467.98 g/mol, XLogP of 7.53, 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-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44571453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).