methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate

C21H17FN4O2S — CID 60504750

IUPACmethyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-21(27)26-16-8-2-13(3-9-16)10-23-19-18-17(11-29-20(18)25-12-24-19)14-4-6-15(22)7-5-14/h2-9,11-12H,10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyYJOFKMBWYFYDSR-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.29
Rot. Bonds5

About methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate (PubChem CID 60504750) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate
PubChem CID60504750
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Namemethyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-21(27)26-16-8-2-13(3-9-16)10-23-19-18-17(11-29-20(18)25-12-24-19)14-4-6-15(22)7-5-14/h2-9,11-12H,10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyYJOFKMBWYFYDSR-UHFFFAOYSA-N
XLogP5.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 21009469
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358
5-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 17010811
methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
CID 11662066
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347907
methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
CID 18282558
N-cyclopropyl-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9025411
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
CID 112501307
5-(4-propan-2-ylphenyl)-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 110496254

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate (CID 60504750) is methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2ncnc3scc(-c4ccc(F)cc4)c23)cc1.
What is the InChIKey of methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate?
The InChIKey is YJOFKMBWYFYDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-28-21(27)26-16-8-2-13(3-9-16)10-23-19-18-17(11-29-20(18)25-12-24-19)14-4-6-15(22)7-5-14/h2-9,11-12H,10H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 60504750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).