1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

C24H24F3N7OS2 — CID 25138119

IUPAC1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C24H24F3N7OS2/c25-24(26,27)16-9-15(13-34-6-1-2-7-34)10-17(11-16)32-22(35)33-23-29-12-18(37-23)3-5-28-21-20-19(4-8-36-20)30-14-31-21/h4,8-12,14H,1-3,5-7,13H2,(H,28,30,31)(H2,29,32,33,35)
InChIKeyYXEIECLOAMHVCH-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.06
Rot. Bonds8

About 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138119) has the molecular formula C24H24F3N7OS2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138119
Molecular FormulaC24H24F3N7OS2
Molecular Weight547.63 g/mol
Exact Mass547.14
IUPAC Name1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C24H24F3N7OS2/c25-24(26,27)16-9-15(13-34-6-1-2-7-34)10-17(11-16)32-22(35)33-23-29-12-18(37-23)3-5-28-21-20-19(4-8-36-20)30-14-31-21/h4,8-12,14H,1-3,5-7,13H2,(H,28,30,31)(H2,29,32,33,35)
InChIKeyYXEIECLOAMHVCH-UHFFFAOYSA-N
XLogP6.06
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138119) is 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1.
What is the InChIKey of 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is YXEIECLOAMHVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7OS2/c25-24(26,27)16-9-15(13-34-6-1-2-7-34)10-17(11-16)32-22(35)33-23-29-12-18(37-23)3-5-28-21-20-19(4-8-36-20)30-14-31-21/h4,8-12,14H,1-3,5-7,13H2,(H,28,30,31)(H2,29,32,33,35).
What are the key properties of 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 547.63 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).