3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C34H28N10O2 — CID 166857253

About 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 166857253) has the molecular formula C34H28N10O2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 166857253
• Molecular Formula: C34H28N10O2
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.24
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)c3ccc(Nc4ncc(C#N)c(-c5ccc(CO)nc5)n4)cc3)nc2)cn1
• InChI: InChI=1S/C34H28N10O2/c1-43-21-27(20-40-43)24-8-14-31(37-17-24)44(34(46)39-16-23-5-3-2-4-6-23)30-12-10-28(11-13-30)41-33-38-19-26(15-35)32(42-33)25-7-9-29(22-45)36-18-25/h2-14,17-21,45H,16,22H2,1H3,(H,39,46)(H,38,41,42)
• InChIKey: NZHOXIIVVXVBPR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 157.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 166857253) is 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)c3ccc(Nc4ncc(C#N)c(-c5ccc(CO)nc5)n4)cc3)nc2)cn1.

What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is NZHOXIIVVXVBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N10O2/c1-43-21-27(20-40-43)24-8-14-31(37-17-24)44(34(46)39-16-23-5-3-2-4-6-23)30-12-10-28(11-13-30)41-33-38-19-26(15-35)32(42-33)25-7-9-29(22-45)36-18-25/h2-14,17-21,45H,16,22H2,1H3,(H,39,46)(H,38,41,42).

What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 608.67 g/mol, XLogP of 5.49, 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-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 166857253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).