N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide

C26H43N7O — CID 69285755

About N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide

N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide (PubChem CID 69285755) has the molecular formula C26H43N7O and a molecular weight of 469.68 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide
• PubChem CID: 69285755
• Molecular Formula: C26H43N7O
• Molecular Weight: 469.68 g/mol
• Exact Mass: 469.35
• IUPAC Name: N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide
• SMILES: CCCC[C@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NC(=O)CNc1ncnc2cnc(C(C)(C)C)nc12
• InChI: InChI=1S/C26H43N7O/c1-8-9-10-17-13-18(33-26(5,6)7)11-12-19(17)31-21(34)15-27-23-22-20(29-16-30-23)14-28-24(32-22)25(2,3)4/h14,16-19,33H,8-13,15H2,1-7H3,(H,31,34)(H,27,29,30)/t17-,18+,19-/m0/s1
• InChIKey: LXAXTRMICBNMEW-OTWHNJEPSA-N
• XLogP: 4.36
• TPSA: 104.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide?

The IUPAC name of N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide (CID 69285755) is N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide.

What is the SMILES notation for N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide?

The canonical SMILES for N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide is CCCC[C@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NC(=O)CNc1ncnc2cnc(C(C)(C)C)nc12.

What is the InChIKey of N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide?

The InChIKey is LXAXTRMICBNMEW-OTWHNJEPSA-N. The full InChI is InChI=1S/C26H43N7O/c1-8-9-10-17-13-18(33-26(5,6)7)11-12-19(17)31-21(34)15-27-23-22-20(29-16-30-23)14-28-24(32-22)25(2,3)4/h14,16-19,33H,8-13,15H2,1-7H3,(H,31,34)(H,27,29,30)/t17-,18+,19-/m0/s1.

What are the key properties of N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide?

N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide has a molecular weight of 469.68 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]-2-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]acetamide is sourced from PubChem (CID 69285755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).