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

C29H24ClFN4O2S — CID 127035110

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccc(N6CCOCC6)c5)cc34)cc2Cl)c1
InChIInChI=1S/C29H24ClFN4O2S/c30-25-15-22(7-8-26(25)37-17-19-3-1-5-21(31)13-19)34-28-24-16-27(38-29(24)33-18-32-28)20-4-2-6-23(14-20)35-9-11-36-12-10-35/h1-8,13-16,18H,9-12,17H2,(H,32,33,34)
InChIKeyLMAOCYHTZGDNPJ-UHFFFAOYSA-N
MW547.06 g/mol
LogP7.31
Rot. Bonds7

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 127035110) has the molecular formula C29H24ClFN4O2S and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID127035110
Molecular FormulaC29H24ClFN4O2S
Molecular Weight547.06 g/mol
Exact Mass546.13
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccc(N6CCOCC6)c5)cc34)cc2Cl)c1
InChIInChI=1S/C29H24ClFN4O2S/c30-25-15-22(7-8-26(25)37-17-19-3-1-5-21(31)13-19)34-28-24-16-27(38-29(24)33-18-32-28)20-4-2-6-23(14-20)35-9-11-36-12-10-35/h1-8,13-16,18H,9-12,17H2,(H,32,33,34)
InChIKeyLMAOCYHTZGDNPJ-UHFFFAOYSA-N
XLogP7.31
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 127035110) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccc(N6CCOCC6)c5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is LMAOCYHTZGDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O2S/c30-25-15-22(7-8-26(25)37-17-19-3-1-5-21(31)13-19)34-28-24-16-27(38-29(24)33-18-32-28)20-4-2-6-23(14-20)35-9-11-36-12-10-35/h1-8,13-16,18H,9-12,17H2,(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 547.06 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 127035110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).