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

C22H21N5O3S — CID 163625156

IUPAC3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)c2nc(NCc3ccc(OC)nc3)nc3ccsc23)cn1
InChIInChI=1S/C22H21N5O3S/c1-29-18-7-4-14(11-23-18)3-6-17(28)20-21-16(9-10-31-21)26-22(27-20)25-13-15-5-8-19(30-2)24-12-15/h4-5,7-12H,3,6,13H2,1-2H3,(H,25,26,27)
InChIKeyHRJWYEVPAOSFTC-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.93
Rot. Bonds9

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

3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one (PubChem CID 163625156) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one
PubChem CID163625156
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)c2nc(NCc3ccc(OC)nc3)nc3ccsc23)cn1
InChIInChI=1S/C22H21N5O3S/c1-29-18-7-4-14(11-23-18)3-6-17(28)20-21-16(9-10-31-21)26-22(27-20)25-13-15-5-8-19(30-2)24-12-15/h4-5,7-12H,3,6,13H2,1-2H3,(H,25,26,27)
InChIKeyHRJWYEVPAOSFTC-UHFFFAOYSA-N
XLogP3.93
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one
CID 163953447
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230103
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
2-[(6-methoxy-3-pyridinyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113307111
3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103250605
ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 150546337
4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936317
2-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-2,5-diamine
CID 62989885
(5-methylfuran-2-yl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
CID 46883109
N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
CID 138112469
6-chloro-2-N-[(6-methoxy-3-pyridinyl)methyl]-1,3,5-triazine-2,4-diamine
CID 80831002
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62292084

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one (CID 163625156) is 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one is COc1ccc(CCC(=O)c2nc(NCc3ccc(OC)nc3)nc3ccsc23)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one?
The InChIKey is HRJWYEVPAOSFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-29-18-7-4-14(11-23-18)3-6-17(28)20-21-16(9-10-31-21)26-22(27-20)25-13-15-5-8-19(30-2)24-12-15/h4-5,7-12H,3,6,13H2,1-2H3,(H,25,26,27).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one?
3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one has a molecular weight of 435.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 163625156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).