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

C32H36N10O2 — CID 150444775

IUPAC3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]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(NC5(C)COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H36N10O2/c1-32(20-44-21-32)40-29-24(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)25-18-37-41(2)19-25/h3-8,13,16-19,26-27H,9-12,15,20-21H2,1-2H3,(H,36,43)(H2,35,38,39,40)
InChIKeyHMNJRDBFDLRKLZ-UHFFFAOYSA-N
MW592.71 g/mol
LogP4.48
Rot. Bonds9

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

3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 150444775) 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-methyloxetan-3-yl)amino]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-methyloxetan-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
PubChem CID150444775
Molecular FormulaC32H36N10O2
Molecular Weight592.71 g/mol
Exact Mass592.30
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]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(NC5(C)COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H36N10O2/c1-32(20-44-21-32)40-29-24(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)25-18-37-41(2)19-25/h3-8,13,16-19,26-27H,9-12,15,20-21H2,1-2H3,(H,36,43)(H2,35,38,39,40)
InChIKeyHMNJRDBFDLRKLZ-UHFFFAOYSA-N
XLogP4.48
TPSA145.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]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-methyloxetan-3-yl)amino]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-methyloxetan-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 150444775) is 3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]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-methyloxetan-3-yl)amino]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-methyloxetan-3-yl)amino]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(NC5(C)COC5)n4)CC3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The InChIKey is HMNJRDBFDLRKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O2/c1-32(20-44-21-32)40-29-24(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)25-18-37-41(2)19-25/h3-8,13,16-19,26-27H,9-12,15,20-21H2,1-2H3,(H,36,43)(H2,35,38,39,40).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
3-benzyl-1-[4-[[5-cyano-4-[(3-methyloxetan-3-yl)amino]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 4.48, 9 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-methyloxetan-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 150444775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).