1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea

C34H38F3N9O3 — CID 139534919

IUPAC1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)N[C@H](C)c3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H38F3N9O3/c1-21(22-7-5-4-6-8-22)42-32(47)46(28-14-9-23(15-38-28)24-16-40-31(49-3)41-17-24)26-12-10-25(11-13-26)43-30-39-18-27(34(35,36)37)29(44-30)45-19-33(2,48)20-45/h4-9,14-18,21,25-26,48H,10-13,19-20H2,1-3H3,(H,42,47)(H,39,43,44)/t21-,25?,26?/m1/s1
InChIKeyXKPAJCXGRGUZQE-ZUOMXFFYSA-N
MW677.73 g/mol
LogP5.63
Rot. Bonds9

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

1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 139534919) has the molecular formula C34H38F3N9O3 and a molecular weight of 677.73 g/mol. Its IUPAC name is 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID139534919
Molecular FormulaC34H38F3N9O3
Molecular Weight677.73 g/mol
Exact Mass677.30
IUPAC Name1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)N[C@H](C)c3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H38F3N9O3/c1-21(22-7-5-4-6-8-22)42-32(47)46(28-14-9-23(15-38-28)24-16-40-31(49-3)41-17-24)26-12-10-25(11-13-26)43-30-39-18-27(34(35,36)37)29(44-30)45-19-33(2,48)20-45/h4-9,14-18,21,25-26,48H,10-13,19-20H2,1-3H3,(H,42,47)(H,39,43,44)/t21-,25?,26?/m1/s1
InChIKeyXKPAJCXGRGUZQE-ZUOMXFFYSA-N
XLogP5.63
TPSA141.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea (CID 139534919) is 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea is COc1ncc(-c2ccc(N(C(=O)N[C@H](C)c3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1.
What is the InChIKey of 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is XKPAJCXGRGUZQE-ZUOMXFFYSA-N. The full InChI is InChI=1S/C34H38F3N9O3/c1-21(22-7-5-4-6-8-22)42-32(47)46(28-14-9-23(15-38-28)24-16-40-31(49-3)41-17-24)26-12-10-25(11-13-26)43-30-39-18-27(34(35,36)37)29(44-30)45-19-33(2,48)20-45/h4-9,14-18,21,25-26,48H,10-13,19-20H2,1-3H3,(H,42,47)(H,39,43,44)/t21-,25?,26?/m1/s1.
What are the key properties of 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 677.73 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 139534919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).