2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide

C26H27N7O3 — CID 87312515

About 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide

2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 87312515) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 87312515
• Molecular Formula: C26H27N7O3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(CC(=O)NCc4cccnc4)cc3)n2)c(=O)c1=O
• InChI: InChI=1S/C26H27N7O3/c1-26(2,3)33-22-21(23(35)24(22)36)31-19-10-12-28-25(32-19)30-18-8-6-16(7-9-18)13-20(34)29-15-17-5-4-11-27-14-17/h4-12,14,33H,13,15H2,1-3H3,(H,29,34)(H2,28,30,31,32)
• InChIKey: TVEVVEXQMVYORF-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 138.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 87312515) is 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide is CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(CC(=O)NCc4cccnc4)cc3)n2)c(=O)c1=O.

What is the InChIKey of 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is TVEVVEXQMVYORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-26(2,3)33-22-21(23(35)24(22)36)31-19-10-12-28-25(32-19)30-18-8-6-16(7-9-18)13-20(34)29-15-17-5-4-11-27-14-17/h4-12,14,33H,13,15H2,1-3H3,(H,29,34)(H2,28,30,31,32).

What are the key properties of 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide?

2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 485.55 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 87312515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).