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

C25H20ClFN4OS — CID 25218697

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCN5)cc34)cc2Cl)c1
InChIInChI=1S/C25H20ClFN4OS/c26-22-12-19(7-9-23(22)32-14-16-3-1-4-17(27)11-16)31-24-21-13-20(33-25(21)30-15-29-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1
InChIKeyTWIUFSQIKGYUBP-GOSISDBHSA-N
MW478.98 g/mol
LogP5.91
Rot. Bonds5

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 25218697) has the molecular formula C25H20ClFN4OS and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID25218697
Molecular FormulaC25H20ClFN4OS
Molecular Weight478.98 g/mol
Exact Mass478.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCN5)cc34)cc2Cl)c1
InChIInChI=1S/C25H20ClFN4OS/c26-22-12-19(7-9-23(22)32-14-16-3-1-4-17(27)11-16)31-24-21-13-20(33-25(21)30-15-29-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1
InChIKeyTWIUFSQIKGYUBP-GOSISDBHSA-N
XLogP5.91
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (CID 25218697) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCN5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is TWIUFSQIKGYUBP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20ClFN4OS/c26-22-12-19(7-9-23(22)32-14-16-3-1-4-17(27)11-16)31-24-21-13-20(33-25(21)30-15-29-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1.
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 478.98 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 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-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 25218697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).