N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide

C26H40N8O2 — CID 130226495

About N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide

N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 130226495) has the molecular formula C26H40N8O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
• PubChem CID: 130226495
• Molecular Formula: C26H40N8O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.33
• IUPAC Name: N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
• SMILES: CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(Nc2nc(C(C)(C)C)nc3cncnc23)C1=O
• InChI: InChI=1S/C26H40N8O2/c1-15(35)29-18-12-16(33-26(5,6)7)8-9-20(18)34-11-10-17(23(34)36)30-22-21-19(13-27-14-28-21)31-24(32-22)25(2,3)4/h13-14,16-18,20,33H,8-12H2,1-7H3,(H,29,35)(H,30,31,32)/t16-,17?,18-,20+/m1/s1
• InChIKey: VBNULXAJHUIJDA-FLANGGGJSA-N
• XLogP: 2.54
• TPSA: 125.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?

The IUPAC name of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide (CID 130226495) is N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide.

What is the SMILES notation for N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?

The canonical SMILES for N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide is CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(Nc2nc(C(C)(C)C)nc3cncnc23)C1=O.

What is the InChIKey of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?

The InChIKey is VBNULXAJHUIJDA-FLANGGGJSA-N. The full InChI is InChI=1S/C26H40N8O2/c1-15(35)29-18-12-16(33-26(5,6)7)8-9-20(18)34-11-10-17(23(34)36)30-22-21-19(13-27-14-28-21)31-24(32-22)25(2,3)4/h13-14,16-18,20,33H,8-12H2,1-7H3,(H,29,35)(H,30,31,32)/t16-,17?,18-,20+/m1/s1.

What are the key properties of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?

N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 496.66 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 130226495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).