N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide

C33H34N8O4 — CID 166857101

About N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide

N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide (PubChem CID 166857101) has the molecular formula C33H34N8O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
• PubChem CID: 166857101
• Molecular Formula: C33H34N8O4
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
• SMILES: COc1ncc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(OC5COC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C33H34N8O4/c1-43-33-37-18-25(19-38-33)23-8-13-29(35-16-23)41(30(42)14-7-22-5-3-2-4-6-22)27-11-9-26(10-12-27)39-32-36-17-24(15-34)31(40-32)45-28-20-44-21-28/h2-6,8,13,16-19,26-28H,7,9-12,14,20-21H2,1H3,(H,36,39,40)
• InChIKey: XJZBAIGIQXGHNR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 148.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

The IUPAC name of N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide (CID 166857101) is N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide is COc1ncc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(OC5COC5)n4)CC3)nc2)cn1.

What is the InChIKey of N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

The InChIKey is XJZBAIGIQXGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O4/c1-43-33-37-18-25(19-38-33)23-8-13-29(35-16-23)41(30(42)14-7-22-5-3-2-4-6-22)27-11-9-26(10-12-27)39-32-36-17-24(15-34)31(40-32)45-28-20-44-21-28/h2-6,8,13,16-19,26-28H,7,9-12,14,20-21H2,1H3,(H,36,39,40).

What are the key properties of N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide has a molecular weight of 606.69 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide is sourced from PubChem (CID 166857101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).