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

C25H17ClFN3OS — CID 127035556

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccccc5)cc34)cc2Cl)c1
InChIInChI=1S/C25H17ClFN3OS/c26-21-12-19(9-10-22(21)31-14-16-5-4-8-18(27)11-16)30-24-20-13-23(17-6-2-1-3-7-17)32-25(20)29-15-28-24/h1-13,15H,14H2,(H,28,29,30)
InChIKeyUSAITOPVXPENGA-UHFFFAOYSA-N
MW461.95 g/mol
LogP7.47
Rot. Bonds6

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 127035556) has the molecular formula C25H17ClFN3OS and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID127035556
Molecular FormulaC25H17ClFN3OS
Molecular Weight461.95 g/mol
Exact Mass461.08
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccccc5)cc34)cc2Cl)c1
InChIInChI=1S/C25H17ClFN3OS/c26-21-12-19(9-10-22(21)31-14-16-5-4-8-18(27)11-16)30-24-20-13-23(17-6-2-1-3-7-17)32-25(20)29-15-28-24/h1-13,15H,14H2,(H,28,29,30)
InChIKeyUSAITOPVXPENGA-UHFFFAOYSA-N
XLogP7.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 57.47
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-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine (CID 127035556) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccccc5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is USAITOPVXPENGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3OS/c26-21-12-19(9-10-22(21)31-14-16-5-4-8-18(27)11-16)30-24-20-13-23(17-6-2-1-3-7-17)32-25(20)29-15-28-24/h1-13,15H,14H2,(H,28,29,30).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 461.95 g/mol, XLogP of 7.47, 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-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 127035556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).