1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H18F3N5OS — CID 25138099

IUPAC1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)15-2-1-3-17(12-15)30-21(31)29-16-6-4-14(5-7-16)8-10-26-20-19-18(9-11-32-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,26,27,28)(H2,29,30,31)
InChIKeyUZICNABHDZJWBD-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.01
Rot. Bonds6

About 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25138099) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25138099
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)15-2-1-3-17(12-15)30-21(31)29-16-6-4-14(5-7-16)8-10-26-20-19-18(9-11-32-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,26,27,28)(H2,29,30,31)
InChIKeyUZICNABHDZJWBD-UHFFFAOYSA-N
XLogP6.01
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25138099) is 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UZICNABHDZJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c23-22(24,25)15-2-1-3-17(12-15)30-21(31)29-16-6-4-14(5-7-16)8-10-26-20-19-18(9-11-32-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 457.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25138099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).