6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine

C23H18ClFN4OS — CID 25218694

IUPAC6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC[C@H](N)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIInChI=1S/C23H18ClFN4OS/c1-14(26)5-7-18-11-20-22(31-18)23(28-13-27-20)29-17-6-8-21(19(24)10-17)30-12-15-3-2-4-16(25)9-15/h2-4,6,8-11,13-14H,12,26H2,1H3,(H,27,28,29)/t14-/m0/s1
InChIKeyDWJSVGCODPLRLP-AWEZNQCLSA-N
MW452.94 g/mol
LogP5.51
Rot. Bonds5

About 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine

6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 25218694) has the molecular formula C23H18ClFN4OS and a molecular weight of 452.94 g/mol. Its IUPAC name is 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID25218694
Molecular FormulaC23H18ClFN4OS
Molecular Weight452.94 g/mol
Exact Mass452.09
IUPAC Name6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC[C@H](N)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIInChI=1S/C23H18ClFN4OS/c1-14(26)5-7-18-11-20-22(31-18)23(28-13-27-20)29-17-6-8-21(19(24)10-17)30-12-15-3-2-4-16(25)9-15/h2-4,6,8-11,13-14H,12,26H2,1H3,(H,27,28,29)/t14-/m0/s1
InChIKeyDWJSVGCODPLRLP-AWEZNQCLSA-N
XLogP5.51
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.51
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 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 25218694) is 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine is C[C@H](N)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.
What is the InChIKey of 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is DWJSVGCODPLRLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18ClFN4OS/c1-14(26)5-7-18-11-20-22(31-18)23(28-13-27-20)29-17-6-8-21(19(24)10-17)30-12-15-3-2-4-16(25)9-15/h2-4,6,8-11,13-14H,12,26H2,1H3,(H,27,28,29)/t14-/m0/s1.
What are the key properties of 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 452.94 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminobut-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25218694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).