N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide

C₂₁H₂₇N₅O₃ — CID 157029369

About N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide

N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide (PubChem CID 157029369) has the molecular formula C₂₁H₂₇N₅O₃ and a molecular weight of 397.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide
• PubChem CID: 157029369
• Molecular Formula: C₂₁H₂₇N₅O₃
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide
• SMILES: CN(CC(=O)NC(C)(C)C)c1nc(-c2cc3c(cn2)OCCO3)nc2c1CCC2
• InChI: InChI=1S/C21H27N5O3/c1-21(2,3)25-18(27)12-26(4)20-13-6-5-7-14(13)23-19(24-20)15-10-16-17(11-22-15)29-9-8-28-16/h10-11H,5-9,12H2,1-4H3,(H,25,27)
• InChIKey: MTMAQAXZLZACQQ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?

The IUPAC name of N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide (CID 157029369) is N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?

The canonical SMILES for N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide is CN(CC(=O)NC(C)(C)C)c1nc(-c2cc3c(cn2)OCCO3)nc2c1CCC2.

What is the InChIKey of N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?

The InChIKey is MTMAQAXZLZACQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,3)25-18(27)12-26(4)20-13-6-5-7-14(13)23-19(24-20)15-10-16-17(11-22-15)29-9-8-28-16/h10-11H,5-9,12H2,1-4H3,(H,25,27).

What are the key properties of N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?

N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide is sourced from PubChem (CID 157029369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157029369 — identifiers, structure, computed properties (public domain)

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