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

C32H36N10O2 — CID 139534893

IUPAC3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H36N10O2/c1-32(44)20-41(21-32)29-24(14-33)17-35-30(39-29)38-26-9-11-27(12-10-26)42(31(43)36-15-22-6-4-3-5-7-22)28-13-8-23(16-34-28)25-18-37-40(2)19-25/h3-8,13,16-19,26-27,44H,9-12,15,20-21H2,1-2H3,(H,36,43)(H,35,38,39)
InChIKeyDIXVSUUQGKNJEP-UHFFFAOYSA-N
MW592.71 g/mol
LogP3.85
Rot. Bonds8

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

3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 139534893) has the molecular formula C32H36N10O2 and a molecular weight of 592.71 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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
PubChem CID139534893
Molecular FormulaC32H36N10O2
Molecular Weight592.71 g/mol
Exact Mass592.30
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H36N10O2/c1-32(44)20-41(21-32)29-24(14-33)17-35-30(39-29)38-26-9-11-27(12-10-26)42(31(43)36-15-22-6-4-3-5-7-22)28-13-8-23(16-34-28)25-18-37-40(2)19-25/h3-8,13,16-19,26-27,44H,9-12,15,20-21H2,1-2H3,(H,36,43)(H,35,38,39)
InChIKeyDIXVSUUQGKNJEP-UHFFFAOYSA-N
XLogP3.85
TPSA148.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 139534893) is 3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-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-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The InChIKey is DIXVSUUQGKNJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O2/c1-32(44)20-41(21-32)29-24(14-33)17-35-30(39-29)38-26-9-11-27(12-10-26)42(31(43)36-15-22-6-4-3-5-7-22)28-13-8-23(16-34-28)25-18-37-40(2)19-25/h3-8,13,16-19,26-27,44H,9-12,15,20-21H2,1-2H3,(H,36,43)(H,35,38,39).
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-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
3-benzyl-1-[4-[[5-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 592.71 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139534893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).