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

C32H35N11O3 — CID 151122629

IUPAC3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
SMILESCOc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)cn2)cn1
InChIInChI=1S/C32H35N11O3/c1-32(45)19-42(20-32)28-22(12-33)14-36-29(41-28)40-24-8-10-25(11-9-24)43(31(44)39-13-21-6-4-3-5-7-21)27-18-34-26(17-35-27)23-15-37-30(46-2)38-16-23/h3-7,14-18,24-25,45H,8-11,13,19-20H2,1-2H3,(H,39,44)(H,36,40,41)
InChIKeyMSMWVOHVUOALHB-UHFFFAOYSA-N
MW621.71 g/mol
LogP3.31
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)pyrazin-2-yl]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)pyrazin-2-yl]urea (PubChem CID 151122629) has the molecular formula C32H35N11O3 and a molecular weight of 621.71 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)pyrazin-2-yl]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)pyrazin-2-yl]urea
PubChem CID151122629
Molecular FormulaC32H35N11O3
Molecular Weight621.71 g/mol
Exact Mass621.29
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)pyrazin-2-yl]urea
SMILESCOc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)cn2)cn1
InChIInChI=1S/C32H35N11O3/c1-32(45)19-42(20-32)28-22(12-33)14-36-29(41-28)40-24-8-10-25(11-9-24)43(31(44)39-13-21-6-4-3-5-7-21)27-18-34-26(17-35-27)23-15-37-30(46-2)38-16-23/h3-7,14-18,24-25,45H,8-11,13,19-20H2,1-2H3,(H,39,44)(H,36,40,41)
InChIKeyMSMWVOHVUOALHB-UHFFFAOYSA-N
XLogP3.31
TPSA178.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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)pyrazin-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)pyrazin-2-yl]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)pyrazin-2-yl]urea (CID 151122629) 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)pyrazin-2-yl]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)pyrazin-2-yl]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)pyrazin-2-yl]urea is COc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)cn2)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)pyrazin-2-yl]urea?
The InChIKey is MSMWVOHVUOALHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N11O3/c1-32(45)19-42(20-32)28-22(12-33)14-36-29(41-28)40-24-8-10-25(11-9-24)43(31(44)39-13-21-6-4-3-5-7-21)27-18-34-26(17-35-27)23-15-37-30(46-2)38-16-23/h3-7,14-18,24-25,45H,8-11,13,19-20H2,1-2H3,(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)pyrazin-2-yl]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)pyrazin-2-yl]urea has a molecular weight of 621.71 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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)pyrazin-2-yl]urea is sourced from PubChem (CID 151122629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).