1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea

C59H68F3N15O5 — CID 139534915

IUPAC1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NC(C)c3ccccc3)C3CCC(N)CC3)nc2)cn1.COc1ncc(-c2ccc(N(C(=O)NC(C)c3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H38F3N9O3.C25H30N6O2/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;1-17(18-6-4-3-5-7-18)30-25(32)31(22-11-9-21(26)10-12-22)23-13-8-19(14-27-23)20-15-28-24(33-2)29-16-20/h4-9,14-18,21,25-26,48H,10-13,19-20H2,1-3H3,(H,42,47)(H,39,43,44);3-8,13-17,21-22H,9-12,26H2,1-2H3,(H,30,32)
InChIKeyGITDBNFIUBTJEY-UHFFFAOYSA-N
MW1124.29 g/mol
LogP9.72
Rot. Bonds15

About 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea

1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea (PubChem CID 139534915) has the molecular formula C59H68F3N15O5 and a molecular weight of 1124.29 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea
PubChem CID139534915
Molecular FormulaC59H68F3N15O5
Molecular Weight1124.29 g/mol
Exact Mass1123.55
IUPAC Name1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NC(C)c3ccccc3)C3CCC(N)CC3)nc2)cn1.COc1ncc(-c2ccc(N(C(=O)NC(C)c3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H38F3N9O3.C25H30N6O2/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;1-17(18-6-4-3-5-7-18)30-25(32)31(22-11-9-21(26)10-12-22)23-13-8-19(14-27-23)20-15-28-24(33-2)29-16-20/h4-9,14-18,21,25-26,48H,10-13,19-20H2,1-3H3,(H,42,47)(H,39,43,44);3-8,13-17,21-22H,9-12,26H2,1-2H3,(H,30,32)
InChIKeyGITDBNFIUBTJEY-UHFFFAOYSA-N
XLogP9.72
TPSA247.78 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.29
LogP ≤ 59.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea?
The IUPAC name of 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea (CID 139534915) is 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea.
What is the SMILES notation for 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea?
The canonical SMILES for 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea is COc1ncc(-c2ccc(N(C(=O)NC(C)c3ccccc3)C3CCC(N)CC3)nc2)cn1.COc1ncc(-c2ccc(N(C(=O)NC(C)c3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1.
What is the InChIKey of 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea?
The InChIKey is GITDBNFIUBTJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O3.C25H30N6O2/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;1-17(18-6-4-3-5-7-18)30-25(32)31(22-11-9-21(26)10-12-22)23-13-8-19(14-27-23)20-15-28-24(33-2)29-16-20/h4-9,14-18,21,25-26,48H,10-13,19-20H2,1-3H3,(H,42,47)(H,39,43,44);3-8,13-17,21-22H,9-12,26H2,1-2H3,(H,30,32).
What are the key properties of 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea?
1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea has a molecular weight of 1124.29 g/mol, XLogP of 9.72, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(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-(1-phenylethyl)urea is sourced from PubChem (CID 139534915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).