3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea

C32H35F3N10O3 — CID 139534923

IUPAC3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
SMILESCOc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)cn2)cn1
InChIInChI=1S/C32H35F3N10O3/c1-31(47)18-44(19-31)27-24(32(33,34)35)15-38-28(43-27)42-22-8-10-23(11-9-22)45(30(46)41-12-20-6-4-3-5-7-20)26-17-36-25(16-37-26)21-13-39-29(48-2)40-14-21/h3-7,13-17,22-23,47H,8-12,18-19H2,1-2H3,(H,41,46)(H,38,42,43)
InChIKeyBMSYYWLMDVRJOW-UHFFFAOYSA-N
MW664.69 g/mol
LogP4.46
Rot. Bonds9

About 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea

3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea (PubChem CID 139534923) has the molecular formula C32H35F3N10O3 and a molecular weight of 664.69 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
PubChem CID139534923
Molecular FormulaC32H35F3N10O3
Molecular Weight664.69 g/mol
Exact Mass664.28
IUPAC Name3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
SMILESCOc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)cn2)cn1
InChIInChI=1S/C32H35F3N10O3/c1-31(47)18-44(19-31)27-24(32(33,34)35)15-38-28(43-27)42-22-8-10-23(11-9-22)45(30(46)41-12-20-6-4-3-5-7-20)26-17-36-25(16-37-26)21-13-39-29(48-2)40-14-21/h3-7,13-17,22-23,47H,8-12,18-19H2,1-2H3,(H,41,46)(H,38,42,43)
InChIKeyBMSYYWLMDVRJOW-UHFFFAOYSA-N
XLogP4.46
TPSA154.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
The IUPAC name of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea (CID 139534923) is 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
The canonical SMILES for 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea is COc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)cn2)cn1.
What is the InChIKey of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
The InChIKey is BMSYYWLMDVRJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N10O3/c1-31(47)18-44(19-31)27-24(32(33,34)35)15-38-28(43-27)42-22-8-10-23(11-9-22)45(30(46)41-12-20-6-4-3-5-7-20)26-17-36-25(16-37-26)21-13-39-29(48-2)40-14-21/h3-7,13-17,22-23,47H,8-12,18-19H2,1-2H3,(H,41,46)(H,38,42,43).
What are the key properties of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea has a molecular weight of 664.69 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 139534923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).