1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea

C26H19ClF3N7O3S — CID 118571909

IUPAC1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
SMILESCC(Oc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C26H19ClF3N7O3S/c1-13(40-21-19-22(32-11-31-21)41-12-33-19)20-35-17-7-3-6-16(27)18(17)23(38)37(20)15-5-2-4-14(10-15)34-24(39)36-25(8-9-25)26(28,29)30/h2-7,10-13H,8-9H2,1H3,(H2,34,36,39)
InChIKeyQXTGMGMKXUSGOX-UHFFFAOYSA-N
MW602.00 g/mol
LogP5.80
Rot. Bonds6

About 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea

1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea (PubChem CID 118571909) has the molecular formula C26H19ClF3N7O3S and a molecular weight of 602.00 g/mol. Its IUPAC name is 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
PubChem CID118571909
Molecular FormulaC26H19ClF3N7O3S
Molecular Weight602.00 g/mol
Exact Mass601.09
IUPAC Name1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
SMILESCC(Oc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C26H19ClF3N7O3S/c1-13(40-21-19-22(32-11-31-21)41-12-33-19)20-35-17-7-3-6-16(27)18(17)23(38)37(20)15-5-2-4-14(10-15)34-24(39)36-25(8-9-25)26(28,29)30/h2-7,10-13H,8-9H2,1H3,(H2,34,36,39)
InChIKeyQXTGMGMKXUSGOX-UHFFFAOYSA-N
XLogP5.80
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.00
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea with MolForge

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Related Compounds

tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571448
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
CID 118571317
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
CID 118571493
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 118571215
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
CID 118571382
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 118571594

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
The IUPAC name of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea (CID 118571909) is 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea.
What is the SMILES notation for 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
The canonical SMILES for 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea is CC(Oc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
The InChIKey is QXTGMGMKXUSGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N7O3S/c1-13(40-21-19-22(32-11-31-21)41-12-33-19)20-35-17-7-3-6-16(27)18(17)23(38)37(20)15-5-2-4-14(10-15)34-24(39)36-25(8-9-25)26(28,29)30/h2-7,10-13H,8-9H2,1H3,(H2,34,36,39).
What are the key properties of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea has a molecular weight of 602.00 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea is sourced from PubChem (CID 118571909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).