ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate

C18H25N5O3S — CID 39084915

IUPACethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNc2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C18H25N5O3S/c1-4-26-18(25)23-7-5-13(6-8-23)22-14(24)9-19-16-15-11(2)12(3)27-17(15)21-10-20-16/h10,13H,4-9H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyBPWVQRASSJIAMO-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.46
Rot. Bonds5

About ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate (PubChem CID 39084915) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate
PubChem CID39084915
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Nameethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNc2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C18H25N5O3S/c1-4-26-18(25)23-7-5-13(6-8-23)22-14(24)9-19-16-15-11(2)12(3)27-17(15)21-10-20-16/h10,13H,4-9H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyBPWVQRASSJIAMO-UHFFFAOYSA-N
XLogP2.46
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate
CID 39084848
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 39081648
1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081542
N-(2-aminoethyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39162325
ethyl 4-[[2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate
CID 39085061
2-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]pentanoic acid
CID 82033138
N-(cyclopropylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 43112058
ethyl 4-[[2-(4-acetamidoanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003769
N-cyclopropyl-2-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]acetamide
CID 80907485
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-piperidin-4-ylacetamide
CID 119389402
ethyl 4-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate
CID 48590358
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119389401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate (CID 39084915) is ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CNc2ncnc3sc(C)c(C)c23)CC1.
What is the InChIKey of ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is BPWVQRASSJIAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-4-26-18(25)23-7-5-13(6-8-23)22-14(24)9-19-16-15-11(2)12(3)27-17(15)21-10-20-16/h10,13H,4-9H2,1-3H3,(H,22,24)(H,19,20,21).
What are the key properties of ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 39084915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).