2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C29H43N9O5 — CID 146223786

About 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 146223786) has the molecular formula C29H43N9O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 146223786
• Molecular Formula: C29H43N9O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.34
• IUPAC Name: 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(N3CCN(CCOCCN4CCN(c5ncc(C(=O)O)cn5)CC4)CC3)ncc2C1
• InChI: InChI=1S/C29H43N9O5/c1-29(2,3)43-28(41)38-5-4-24-23(21-38)20-32-27(33-24)37-12-8-35(9-13-37)15-17-42-16-14-34-6-10-36(11-7-34)26-30-18-22(19-31-26)25(39)40/h18-20H,4-17,21H2,1-3H3,(H,39,40)
• InChIKey: MKYXAQNNAZNOQS-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 140.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 146223786) is 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCc2nc(N3CCN(CCOCCN4CCN(c5ncc(C(=O)O)cn5)CC4)CC3)ncc2C1.

What is the InChIKey of 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is MKYXAQNNAZNOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N9O5/c1-29(2,3)43-28(41)38-5-4-24-23(21-38)20-32-27(33-24)37-12-8-35(9-13-37)15-17-42-16-14-34-6-10-36(11-7-34)26-30-18-22(19-31-26)25(39)40/h18-20H,4-17,21H2,1-3H3,(H,39,40).

What are the key properties of 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 597.72 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 146223786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).