1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one

C22H19FN4O2S — CID 163953447

IUPAC1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2nc(NCc3cccc(F)c3)nc3ccsc23)cn1
InChIInChI=1S/C22H19FN4O2S/c1-29-19-8-6-14(12-24-19)5-7-18(28)20-21-17(9-10-30-21)26-22(27-20)25-13-15-3-2-4-16(23)11-15/h2-4,6,8-12H,5,7,13H2,1H3,(H,25,26,27)
InChIKeySBIKYFZIGGFDRB-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.66
Rot. Bonds8

About 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one

1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one (PubChem CID 163953447) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one
PubChem CID163953447
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2nc(NCc3cccc(F)c3)nc3ccsc23)cn1
InChIInChI=1S/C22H19FN4O2S/c1-29-19-8-6-14(12-24-19)5-7-18(28)20-21-17(9-10-30-21)26-22(27-20)25-13-15-3-2-4-16(23)11-15/h2-4,6,8-12H,5,7,13H2,1H3,(H,25,26,27)
InChIKeySBIKYFZIGGFDRB-UHFFFAOYSA-N
XLogP4.66
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one
CID 163625156
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one
CID 163527016
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one
CID 163929948
(5-methylfuran-2-yl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
CID 46883109
3-[[(6-methoxy-3-pyridinyl)amino]methyl]benzamide
CID 28564635
N-(2-phenylethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230099
N-[(3-fluorophenyl)methyl]-5-methoxypyridin-2-amine
CID 103802193
4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine
CID 114053013
2-(3-fluorophenyl)-N-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]acetamide
CID 113027442
ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 150546337
2-N-[(3-fluorophenyl)methyl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80772014
4-N-[(3-fluorophenyl)methyl]-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324466

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one?
The IUPAC name of 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one (CID 163953447) is 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one?
The canonical SMILES for 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one is COc1ccc(CCC(=O)c2nc(NCc3cccc(F)c3)nc3ccsc23)cn1.
What is the InChIKey of 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one?
The InChIKey is SBIKYFZIGGFDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-29-19-8-6-14(12-24-19)5-7-18(28)20-21-17(9-10-30-21)26-22(27-20)25-13-15-3-2-4-16(23)11-15/h2-4,6,8-12H,5,7,13H2,1H3,(H,25,26,27).
What are the key properties of 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one?
1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one is sourced from PubChem (CID 163953447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).