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

C30H33N11O2 — CID 153347577

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

3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea (PubChem CID 153347577) has the molecular formula C30H33N11O2 and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea
• PubChem CID: 153347577
• Molecular Formula: C30H33N11O2
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.28
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea
• SMILES: Cn1cc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C30H33N11O2/c1-40-17-23(16-36-40)22-14-33-29(34-15-22)41(30(42)35-12-20-5-3-2-4-6-20)26-9-7-24(8-10-26)38-28-32-13-21(11-31)27(39-28)37-25-18-43-19-25/h2-6,13-17,24-26H,7-10,12,18-19H2,1H3,(H,35,42)(H2,32,37,38,39)
• InChIKey: VJXWSGAQESKVQU-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 158.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea?

The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea (CID 153347577) is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea.

What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea?

The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea is Cn1cc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1.

What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea?

The InChIKey is VJXWSGAQESKVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N11O2/c1-40-17-23(16-36-40)22-14-33-29(34-15-22)41(30(42)35-12-20-5-3-2-4-6-20)26-9-7-24(8-10-26)38-28-32-13-21(11-31)27(39-28)37-25-18-43-19-25/h2-6,13-17,24-26H,7-10,12,18-19H2,1H3,(H,35,42)(H2,32,37,38,39).

What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea?

3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea has a molecular weight of 579.67 g/mol, XLogP of 3.49, 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-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea is sourced from PubChem (CID 153347577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).