3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea

C32H36N12O — CID 175621998

About 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea

3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (PubChem CID 175621998) has the molecular formula C32H36N12O and a molecular weight of 604.72 g/mol. Its IUPAC name is 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
• PubChem CID: 175621998
• Molecular Formula: C32H36N12O
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.31
• IUPAC Name: 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
• SMILES: CCCC(CCCNc1ncc(C#N)c(-c2cc(C)[nH]n2)n1)N(C(=O)NCc1ccccc1)c1cnc(-c2cnn(C)c2)cn1
• InChI: InChI=1S/C32H36N12O/c1-4-9-26(12-8-13-34-31-37-17-24(15-33)30(40-31)27-14-22(2)41-42-27)44(32(45)38-16-23-10-6-5-7-11-23)29-20-35-28(19-36-29)25-18-39-43(3)21-25/h5-7,10-11,14,17-21,26H,4,8-9,12-13,16H2,1-3H3,(H,38,45)(H,41,42)(H,34,37,40)
• InChIKey: GYAZLRJQORNDDC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 166.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?

The IUPAC name of 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (CID 175621998) is 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea.

What is the SMILES notation for 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?

The canonical SMILES for 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is CCCC(CCCNc1ncc(C#N)c(-c2cc(C)[nH]n2)n1)N(C(=O)NCc1ccccc1)c1cnc(-c2cnn(C)c2)cn1.

What is the InChIKey of 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?

The InChIKey is GYAZLRJQORNDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N12O/c1-4-9-26(12-8-13-34-31-37-17-24(15-33)30(40-31)27-14-22(2)41-42-27)44(32(45)38-16-23-10-6-5-7-11-23)29-20-35-28(19-36-29)25-18-39-43(3)21-25/h5-7,10-11,14,17-21,26H,4,8-9,12-13,16H2,1-3H3,(H,38,45)(H,41,42)(H,34,37,40).

What are the key properties of 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?

3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea has a molecular weight of 604.72 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 175621998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).