methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H26N4O3S — CID 95729017

IUPACmethyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(N3CCC[C@@](O)(CN(C)C)CC3)c2c1C
InChIInChI=1S/C18H26N4O3S/c1-12-13-15(19-11-20-16(13)26-14(12)17(23)25-4)22-8-5-6-18(24,7-9-22)10-21(2)3/h11,24H,5-10H2,1-4H3/t18-/m0/s1
InChIKeyHWYJAWZLADXSJT-SFHVURJKSA-N
MW378.50 g/mol
LogP2.07
Rot. Bonds4

About methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 95729017) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID95729017
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Namemethyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(N3CCC[C@@](O)(CN(C)C)CC3)c2c1C
InChIInChI=1S/C18H26N4O3S/c1-12-13-15(19-11-20-16(13)26-14(12)17(23)25-4)22-8-5-6-18(24,7-9-22)10-21(2)3/h11,24H,5-10H2,1-4H3/t18-/m0/s1
InChIKeyHWYJAWZLADXSJT-SFHVURJKSA-N
XLogP2.07
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 138031352
methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28848426
(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol
CID 95729864
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
4-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-ol
CID 138053338
1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052375
ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 24651537
(5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-piperazin-1-ylmethanone
CID 39162441
methyl 4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 90727553
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 95729017) is methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(N3CCC[C@@](O)(CN(C)C)CC3)c2c1C.
What is the InChIKey of methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HWYJAWZLADXSJT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-12-13-15(19-11-20-16(13)26-14(12)17(23)25-4)22-8-5-6-18(24,7-9-22)10-21(2)3/h11,24H,5-10H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 95729017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).