1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C32H28Cl2F3N7O2S — CID 58236917

IUPAC1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(Cl)c3)n2)s1
InChIInChI=1S/C32H28Cl2F3N7O2S/c1-18-39-28(19-5-4-6-20(15-19)41-31(45)42-21-7-9-24(33)23(16-21)32(35,36)37)29(47-18)26-11-12-38-30(43-26)40-22-8-10-27(25(34)17-22)46-14-13-44(2)3/h4-12,15-17H,13-14H2,1-3H3,(H,38,40,43)(H2,41,42,45)
InChIKeyDQUHXWLCONGQEN-UHFFFAOYSA-N
MW702.59 g/mol
LogP9.23
Rot. Bonds10

About 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 58236917) has the molecular formula C32H28Cl2F3N7O2S and a molecular weight of 702.59 g/mol. Its IUPAC name is 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID58236917
Molecular FormulaC32H28Cl2F3N7O2S
Molecular Weight702.59 g/mol
Exact Mass701.14
IUPAC Name1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(Cl)c3)n2)s1
InChIInChI=1S/C32H28Cl2F3N7O2S/c1-18-39-28(19-5-4-6-20(15-19)41-31(45)42-21-7-9-24(33)23(16-21)32(35,36)37)29(47-18)26-11-12-38-30(43-26)40-22-8-10-27(25(34)17-22)46-14-13-44(2)3/h4-12,15-17H,13-14H2,1-3H3,(H,38,40,43)(H2,41,42,45)
InChIKeyDQUHXWLCONGQEN-UHFFFAOYSA-N
XLogP9.23
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 58236917) is 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cc1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(Cl)c3)n2)s1.
What is the InChIKey of 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is DQUHXWLCONGQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N7O2S/c1-18-39-28(19-5-4-6-20(15-19)41-31(45)42-21-7-9-24(33)23(16-21)32(35,36)37)29(47-18)26-11-12-38-30(43-26)40-22-8-10-27(25(34)17-22)46-14-13-44(2)3/h4-12,15-17H,13-14H2,1-3H3,(H,38,40,43)(H2,41,42,45).
What are the key properties of 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 702.59 g/mol, XLogP of 9.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58236917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).