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

C33H36N10O3 — CID 139534941

IUPAC3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C33H36N10O3/c1-33(45)20-42(21-33)29-24(14-34)17-36-30(41-29)40-26-9-11-27(12-10-26)43(32(44)39-15-22-6-4-3-5-7-22)28-13-8-23(16-35-28)25-18-37-31(46-2)38-19-25/h3-8,13,16-19,26-27,45H,9-12,15,20-21H2,1-2H3,(H,39,44)(H,36,40,41)
InChIKeyMMKOOTIZRPMPMJ-UHFFFAOYSA-N
MW620.72 g/mol
LogP3.92
Rot. Bonds9

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

3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (PubChem CID 139534941) has the molecular formula C33H36N10O3 and a molecular weight of 620.72 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
PubChem CID139534941
Molecular FormulaC33H36N10O3
Molecular Weight620.72 g/mol
Exact Mass620.30
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C33H36N10O3/c1-33(45)20-42(21-33)29-24(14-34)17-36-30(41-29)40-26-9-11-27(12-10-26)43(32(44)39-15-22-6-4-3-5-7-22)28-13-8-23(16-35-28)25-18-37-31(46-2)38-19-25/h3-8,13,16-19,26-27,45H,9-12,15,20-21H2,1-2H3,(H,39,44)(H,36,40,41)
InChIKeyMMKOOTIZRPMPMJ-UHFFFAOYSA-N
XLogP3.92
TPSA165.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (CID 139534941) is 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The InChIKey is MMKOOTIZRPMPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N10O3/c1-33(45)20-42(21-33)29-24(14-34)17-36-30(41-29)40-26-9-11-27(12-10-26)43(32(44)39-15-22-6-4-3-5-7-22)28-13-8-23(16-35-28)25-18-37-31(46-2)38-19-25/h3-8,13,16-19,26-27,45H,9-12,15,20-21H2,1-2H3,(H,39,44)(H,36,40,41).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea has a molecular weight of 620.72 g/mol, XLogP of 3.92, 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-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139534941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).