1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H22F3N7OS2 — CID 143208147

IUPAC1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3cc(C4=CCNCC4)sc23)s1
InChIInChI=1S/C24H22F3N7OS2/c25-24(26,27)15-2-1-3-16(10-15)33-22(35)34-23-30-12-17(36-23)6-9-29-21-20-18(31-13-32-21)11-19(37-20)14-4-7-28-8-5-14/h1-4,10-13,28H,5-9H2,(H,29,31,32)(H2,30,33,34,35)
InChIKeyQNFDGHROLCTTNO-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.84
Rot. Bonds7

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

1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 143208147) has the molecular formula C24H22F3N7OS2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID143208147
Molecular FormulaC24H22F3N7OS2
Molecular Weight545.62 g/mol
Exact Mass545.13
IUPAC Name1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3cc(C4=CCNCC4)sc23)s1
InChIInChI=1S/C24H22F3N7OS2/c25-24(26,27)15-2-1-3-16(10-15)33-22(35)34-23-30-12-17(36-23)6-9-29-21-20-18(31-13-32-21)11-19(37-20)14-4-7-28-8-5-14/h1-4,10-13,28H,5-9H2,(H,29,31,32)(H2,30,33,34,35)
InChIKeyQNFDGHROLCTTNO-UHFFFAOYSA-N
XLogP5.84
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142688456
1-[5-(2-thieno[3,2-d]pyrimidin-4-yloxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208161
tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 86603175
1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
CID 89145748
N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25138105
1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 45137852
N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 88954317
7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 161124246
N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88954318
6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 101365146
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea
CID 141153218
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 143208147) is 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3cc(C4=CCNCC4)sc23)s1.
What is the InChIKey of 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QNFDGHROLCTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7OS2/c25-24(26,27)15-2-1-3-16(10-15)33-22(35)34-23-30-12-17(36-23)6-9-29-21-20-18(31-13-32-21)11-19(37-20)14-4-7-28-8-5-14/h1-4,10-13,28H,5-9H2,(H,29,31,32)(H2,30,33,34,35).
What are the key properties of 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 545.62 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143208147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).