1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H13F4N5OS — CID 10127473

IUPAC1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c12
InChIInChI=1S/C20H13F4N5OS/c21-15-7-12(29-19(30)28-11-3-1-2-10(6-11)20(22,23)24)4-5-13(15)14-8-31-18-16(14)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKeyFQROHMRWEIYXJU-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.74
Rot. Bonds3

About 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10127473) has the molecular formula C20H13F4N5OS and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID10127473
Molecular FormulaC20H13F4N5OS
Molecular Weight447.42 g/mol
Exact Mass447.08
IUPAC Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c12
InChIInChI=1S/C20H13F4N5OS/c21-15-7-12(29-19(30)28-11-3-1-2-10(6-11)20(22,23)24)4-5-13(15)14-8-31-18-16(14)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKeyFQROHMRWEIYXJU-UHFFFAOYSA-N
XLogP5.74
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69054409
4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69162377
4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69159899
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058667
4-amino-N-[3-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69454538
1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 174495174
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide
CID 69062279
1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67132791
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea
CID 69056238

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10127473) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c12.
What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FQROHMRWEIYXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5OS/c21-15-7-12(29-19(30)28-11-3-1-2-10(6-11)20(22,23)24)4-5-13(15)14-8-31-18-16(14)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.42 g/mol, XLogP of 5.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10127473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).