1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H18F3N5OS — CID 6540028

IUPAC1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N5OS/c1-2-16-17(18-19(26)27-11-28-20(18)32-16)12-6-8-14(9-7-12)29-21(31)30-15-5-3-4-13(10-15)22(23,24)25/h3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,31)
InChIKeyRRDYFNCNBSDAMX-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.17
Rot. Bonds4

About 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 6540028) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID6540028
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N5OS/c1-2-16-17(18-19(26)27-11-28-20(18)32-16)12-6-8-14(9-7-12)29-21(31)30-15-5-3-4-13(10-15)22(23,24)25/h3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,31)
InChIKeyRRDYFNCNBSDAMX-UHFFFAOYSA-N
XLogP6.17
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 6540028) is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RRDYFNCNBSDAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-2-16-17(18-19(26)27-11-28-20(18)32-16)12-6-8-14(9-7-12)29-21(31)30-15-5-3-4-13(10-15)22(23,24)25/h3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 457.48 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 6540028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).