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

C24H20ClFN4OS — CID 59982233

IUPAC6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCC(N)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIInChI=1S/C24H20ClFN4OS/c1-2-17(27)6-8-19-12-21-23(32-19)24(29-14-28-21)30-18-7-9-22(20(25)11-18)31-13-15-4-3-5-16(26)10-15/h3-5,7,9-12,14,17H,2,13,27H2,1H3,(H,28,29,30)
InChIKeyDTOMFNOUOYDPMY-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.90
Rot. Bonds6

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

6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 59982233) has the molecular formula C24H20ClFN4OS and a molecular weight of 466.97 g/mol. Its IUPAC name is 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID59982233
Molecular FormulaC24H20ClFN4OS
Molecular Weight466.97 g/mol
Exact Mass466.10
IUPAC Name6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCC(N)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIInChI=1S/C24H20ClFN4OS/c1-2-17(27)6-8-19-12-21-23(32-19)24(29-14-28-21)30-18-7-9-22(20(25)11-18)31-13-15-4-3-5-16(26)10-15/h3-5,7,9-12,14,17H,2,13,27H2,1H3,(H,28,29,30)
InChIKeyDTOMFNOUOYDPMY-UHFFFAOYSA-N
XLogP5.90
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
CID 59982228
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 10217834
2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione
CID 59982270
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11466717
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 44580949
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(4S)-4-fluoropyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 142989295
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine
CID 59982240
N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide
CID 10312157
[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] carbamate
CID 25263267
1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone
CID 44580916
[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N-methylcarbamate
CID 25263268

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 59982233) is 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine is CCC(N)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.
What is the InChIKey of 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is DTOMFNOUOYDPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4OS/c1-2-17(27)6-8-19-12-21-23(32-19)24(29-14-28-21)30-18-7-9-22(20(25)11-18)31-13-15-4-3-5-16(26)10-15/h3-5,7,9-12,14,17H,2,13,27H2,1H3,(H,28,29,30).
What are the key properties of 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 466.97 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopent-1-ynyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 59982233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).