N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide

C35H41N11O — CID 162484773

About N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide

N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide (PubChem CID 162484773) has the molecular formula C35H41N11O and a molecular weight of 631.79 g/mol. Its IUPAC name is N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide
• PubChem CID: 162484773
• Molecular Formula: C35H41N11O
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.35
• IUPAC Name: N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide
• SMILES: CCc1ncc(-c2cnc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CCCNCC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C35H41N11O/c1-2-31-38-21-27(22-39-31)28-23-41-35(42-24-28)46(32(47)14-9-25-7-4-3-5-8-25)30-12-10-29(11-13-30)43-34-40-20-26(19-36)33(44-34)45-17-6-15-37-16-18-45/h3-5,7-8,20-24,29-30,37H,2,6,9-18H2,1H3,(H,40,43,44)
• InChIKey: XXQOXPZGGAPOPX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 148.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?

The IUPAC name of N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide (CID 162484773) is N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide is CCc1ncc(-c2cnc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CCCNCC5)n4)CC3)nc2)cn1.

What is the InChIKey of N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?

The InChIKey is XXQOXPZGGAPOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N11O/c1-2-31-38-21-27(22-39-31)28-23-41-35(42-24-28)46(32(47)14-9-25-7-4-3-5-8-25)30-12-10-29(11-13-30)43-34-40-20-26(19-36)33(44-34)45-17-6-15-37-16-18-45/h3-5,7-8,20-24,29-30,37H,2,6,9-18H2,1H3,(H,40,43,44).

What are the key properties of N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?

N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide has a molecular weight of 631.79 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 162484773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).