1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid

C21H17FN6O2S — CID 172778182

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1.N=C=O
InChIInChI=1S/C20H16FN5OS.CHNO/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-5-7-14(8-6-12)25-20(27)26-15-4-2-3-13(21)9-15;2-1-3/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27);2H
InChIKeyNWURAIAEOKSZAJ-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.93
Rot. Bonds3

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid (PubChem CID 172778182) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
PubChem CID172778182
Molecular FormulaC21H17FN6O2S
Molecular Weight436.47 g/mol
Exact Mass436.11
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1.N=C=O
InChIInChI=1S/C20H16FN5OS.CHNO/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-5-7-14(8-6-12)25-20(27)26-15-4-2-3-13(21)9-15;2-1-3/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27);2H
InChIKeyNWURAIAEOKSZAJ-UHFFFAOYSA-N
XLogP4.93
TPSA133.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea
CID 69060088
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
CID 69053394
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 6539992
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69062724
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-ethylphenyl)urea
CID 69056231
4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-N-phenylbenzamide
CID 69058453
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 69058067
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-hydroxy-4-methylphenyl)urea
CID 69062505
1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
CID 6540015
1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
CID 69062002
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
CID 69056645

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid (CID 172778182) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1.N=C=O.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid?
The InChIKey is NWURAIAEOKSZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS.CHNO/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-5-7-14(8-6-12)25-20(27)26-15-4-2-3-13(21)9-15;2-1-3/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27);2H.
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid has a molecular weight of 436.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid is sourced from PubChem (CID 172778182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).