tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate

C33H48N8O5 — CID 155194291

About tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate (PubChem CID 155194291) has the molecular formula C33H48N8O5 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate
• PubChem CID: 155194291
• Molecular Formula: C33H48N8O5
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.37
• IUPAC Name: tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate
• SMILES: COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(CC(=O)OC(C)(C)C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C33H48N8O5/c1-32(2,3)39-31(43)38-29-26(22-16-24(44-7)19-25(17-22)45-8)18-23-20-35-30(37-28(23)36-29)34-10-9-11-40-12-14-41(15-13-40)21-27(42)46-33(4,5)6/h16-20H,9-15,21H2,1-8H3,(H3,34,35,36,37,38,39,43)
• InChIKey: UWKUQAIOBXOMJQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 143.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate (CID 155194291) is tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate is COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(CC(=O)OC(C)(C)C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate?

The InChIKey is UWKUQAIOBXOMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O5/c1-32(2,3)39-31(43)38-29-26(22-16-24(44-7)19-25(17-22)45-8)18-23-20-35-30(37-28(23)36-29)34-10-9-11-40-12-14-41(15-13-40)21-27(42)46-33(4,5)6/h16-20H,9-15,21H2,1-8H3,(H3,34,35,36,37,38,39,43).

What are the key properties of tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate?

tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate has a molecular weight of 636.80 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 155194291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).