N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide

C34H37F3N8O2 — CID 162484830

About N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide

N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide (PubChem CID 162484830) has the molecular formula C34H37F3N8O2 and a molecular weight of 646.72 g/mol. Its IUPAC name is N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide
• PubChem CID: 162484830
• Molecular Formula: C34H37F3N8O2
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.30
• IUPAC Name: N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide
• SMILES: CCc1ncc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C34H37F3N8O2/c1-2-29-38-17-24(18-39-29)23-9-14-30(40-16-23)45(31(46)15-8-22-6-4-3-5-7-22)27-12-10-25(11-13-27)43-33-41-19-28(34(35,36)37)32(44-33)42-26-20-47-21-26/h3-7,9,14,16-19,25-27H,2,8,10-13,15,20-21H2,1H3,(H2,41,42,43,44)
• InChIKey: KCGLDRQZGXKZSZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 118.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide (CID 162484830) is N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide.

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

The canonical SMILES for N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide is CCc1ncc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1.

What is the InChIKey of N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide?

The InChIKey is KCGLDRQZGXKZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O2/c1-2-29-38-17-24(18-39-29)23-9-14-30(40-16-23)45(31(46)15-8-22-6-4-3-5-7-22)27-12-10-25(11-13-27)43-33-41-19-28(34(35,36)37)32(44-33)42-26-20-47-21-26/h3-7,9,14,16-19,25-27H,2,8,10-13,15,20-21H2,1H3,(H2,41,42,43,44).

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

N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide has a molecular weight of 646.72 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylpropanamide is sourced from PubChem (CID 162484830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).