ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H26FN5O3S — CID 167753747

IUPACethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NC[C@@H]3C[C@H](F)CN3Cc3c(C)noc3C)c2c1C
InChIInChI=1S/C21H26FN5O3S/c1-5-29-21(28)18-11(2)17-19(24-10-25-20(17)31-18)23-7-15-6-14(22)8-27(15)9-16-12(3)26-30-13(16)4/h10,14-15H,5-9H2,1-4H3,(H,23,24,25)/t14-,15-/m0/s1
InChIKeyKCQGOGLVPUMETM-GJZGRUSLSA-N
MW447.54 g/mol
LogP3.81
Rot. Bonds7

About ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 167753747) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID167753747
Molecular FormulaC21H26FN5O3S
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Nameethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NC[C@@H]3C[C@H](F)CN3Cc3c(C)noc3C)c2c1C
InChIInChI=1S/C21H26FN5O3S/c1-5-29-21(28)18-11(2)17-19(24-10-25-20(17)31-18)23-7-15-6-14(22)8-27(15)9-16-12(3)26-30-13(16)4/h10,14-15H,5-9H2,1-4H3,(H,23,24,25)/t14-,15-/m0/s1
InChIKeyKCQGOGLVPUMETM-GJZGRUSLSA-N
XLogP3.81
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 171358741
Methyl 2,5-dimethyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 45881004
Methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2404746
Ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6617006
Ethyl 5-methyl-4-(2-pyrrolidin-1-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 17406886
Ethyl 4-[2-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 42896687
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561304
Ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24017580
Ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24407286
Ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 30890537
Ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 35905674
Ethyl 5-methyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 35905767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 167753747) is ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NC[C@@H]3C[C@H](F)CN3Cc3c(C)noc3C)c2c1C.
What is the InChIKey of ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KCQGOGLVPUMETM-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26FN5O3S/c1-5-29-21(28)18-11(2)17-19(24-10-25-20(17)31-18)23-7-15-6-14(22)8-27(15)9-16-12(3)26-30-13(16)4/h10,14-15H,5-9H2,1-4H3,(H,23,24,25)/t14-,15-/m0/s1.
What are the key properties of ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167753747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).