methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate

C20H23N5O2S — CID 133385745

IUPACmethyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2nc(CN(C)C)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C20H23N5O2S/c1-24(2)11-16-22-18(21-14-9-25(10-14)20(26)27-3)17-15(12-28-19(17)23-16)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,21,22,23)
InChIKeyWXFRBRPJIMOOPD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate

methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 133385745) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate
PubChem CID133385745
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Namemethyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2nc(CN(C)C)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C20H23N5O2S/c1-24(2)11-16-22-18(21-14-9-25(10-14)20(26)27-3)17-15(12-28-19(17)23-16)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,21,22,23)
InChIKeyWXFRBRPJIMOOPD-UHFFFAOYSA-N
XLogP3.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

N-cyclopent-3-en-1-yl-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133362238
2-[(dimethylamino)methyl]-N-(1-methylpiperidin-4-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278823
2-[(dimethylamino)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278793
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 122058325
1-[4-[[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
CID 133278968
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 133278807
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 133278690
N-(2-cyclopropyloxan-4-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133473734
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122062590
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133313013
5-[[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide
CID 133380672
N-[1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 133279228

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate (CID 133385745) is methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate is COC(=O)N1CC(Nc2nc(CN(C)C)nc3scc(-c4ccccc4)c23)C1.
What is the InChIKey of methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
The InChIKey is WXFRBRPJIMOOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-24(2)11-16-22-18(21-14-9-25(10-14)20(26)27-3)17-15(12-28-19(17)23-16)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,21,22,23).
What are the key properties of methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 133385745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).