ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

C23H27FN4O2S — CID 23289765

IUPACethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(NCc3ccc(F)cc3)c3cc(CC)sc3n2)CC1
InChIInChI=1S/C23H27FN4O2S/c1-3-18-13-19-20(25-14-15-5-7-17(24)8-6-15)26-23(27-21(19)31-18)28-11-9-16(10-12-28)22(29)30-4-2/h5-8,13,16H,3-4,9-12,14H2,1-2H3,(H,25,26,27)
InChIKeyLKFKRMHSYGEGJG-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.78
Rot. Bonds7

About ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 23289765) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID23289765
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Nameethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(NCc3ccc(F)cc3)c3cc(CC)sc3n2)CC1
InChIInChI=1S/C23H27FN4O2S/c1-3-18-13-19-20(25-14-15-5-7-17(24)8-6-15)26-23(27-21(19)31-18)28-11-9-16(10-12-28)22(29)30-4-2/h5-8,13,16H,3-4,9-12,14H2,1-2H3,(H,25,26,27)
InChIKeyLKFKRMHSYGEGJG-UHFFFAOYSA-N
XLogP4.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723
6-ethyl-N-[(4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460389
ethyl 1-[5-amino-6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142167
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289716
1-[4-[6-ethyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 70536398
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289451
ethyl 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289817
ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 46639726
N-butyl-6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 70536745

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 23289765) is ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(NCc3ccc(F)cc3)c3cc(CC)sc3n2)CC1.
What is the InChIKey of ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is LKFKRMHSYGEGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-3-18-13-19-20(25-14-15-5-7-17(24)8-6-15)26-23(27-21(19)31-18)28-11-9-16(10-12-28)22(29)30-4-2/h5-8,13,16H,3-4,9-12,14H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23289765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).