1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea

C32H27ClF3N7OS — CID 58236878

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
InChIInChI=1S/C32H27ClF3N7OS/c1-18-38-28(20-4-3-5-22(14-20)40-31(44)41-24-8-9-26(33)25(16-24)32(34,35)36)29(45-18)27-10-12-37-30(42-27)39-23-7-6-19-11-13-43(2)17-21(19)15-23/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,37,39,42)(H2,40,41,44)
InChIKeyCJZSDPIWYJWBSO-UHFFFAOYSA-N
MW650.13 g/mol
LogP8.62
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea (PubChem CID 58236878) has the molecular formula C32H27ClF3N7OS and a molecular weight of 650.13 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
PubChem CID58236878
Molecular FormulaC32H27ClF3N7OS
Molecular Weight650.13 g/mol
Exact Mass649.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
InChIInChI=1S/C32H27ClF3N7OS/c1-18-38-28(20-4-3-5-22(14-20)40-31(44)41-24-8-9-26(33)25(16-24)32(34,35)36)29(45-18)27-10-12-37-30(42-27)39-23-7-6-19-11-13-43(2)17-21(19)15-23/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,37,39,42)(H2,40,41,44)
InChIKeyCJZSDPIWYJWBSO-UHFFFAOYSA-N
XLogP8.62
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea (CID 58236878) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea is Cc1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
The InChIKey is CJZSDPIWYJWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N7OS/c1-18-38-28(20-4-3-5-22(14-20)40-31(44)41-24-8-9-26(33)25(16-24)32(34,35)36)29(45-18)27-10-12-37-30(42-27)39-23-7-6-19-11-13-43(2)17-21(19)15-23/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,37,39,42)(H2,40,41,44).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea has a molecular weight of 650.13 g/mol, XLogP of 8.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]urea is sourced from PubChem (CID 58236878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).