tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C31H47N9O5 — CID 146223748

About tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 146223748) has the molecular formula C31H47N9O5 and a molecular weight of 625.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 146223748
• Molecular Formula: C31H47N9O5
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.37
• IUPAC Name: tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CCN(CCOCCN3CCN(c4ncc5c(n4)CCN(C(=O)OC(C)(C)C)C5)CC3)CC2)nc1
• InChI: InChI=1S/C31H47N9O5/c1-5-44-27(41)24-20-32-28(33-21-24)38-12-8-36(9-13-38)16-18-43-19-17-37-10-14-39(15-11-37)29-34-22-25-23-40(7-6-26(25)35-29)30(42)45-31(2,3)4/h20-22H,5-19,23H2,1-4H3
• InChIKey: HXNYEZRJKFZQRD-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 129.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 146223748) is tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cnc(N2CCN(CCOCCN3CCN(c4ncc5c(n4)CCN(C(=O)OC(C)(C)C)C5)CC3)CC2)nc1.

What is the InChIKey of tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is HXNYEZRJKFZQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N9O5/c1-5-44-27(41)24-20-32-28(33-21-24)38-12-8-36(9-13-38)16-18-43-19-17-37-10-14-39(15-11-37)29-34-22-25-23-40(7-6-26(25)35-29)30(42)45-31(2,3)4/h20-22H,5-19,23H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 625.78 g/mol, XLogP of 1.70, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[2-[4-(5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 146223748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).