tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C33H36ClFN8O2 — CID 155630100

About tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630100) has the molecular formula C33H36ClFN8O2 and a molecular weight of 631.16 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630100
• Molecular Formula: C33H36ClFN8O2
• Molecular Weight: 631.16 g/mol
• Exact Mass: 630.26
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H36ClFN8O2/c1-33(2,3)45-32(44)43-14-13-41(17-21(43)15-36-4)30-24-16-37-28(23-11-7-9-20-10-8-12-25(34)26(20)23)27(35)29(24)38-31(39-30)42-18-22(19-42)40(5)6/h7-12,16,21-22H,13-15,17-19H2,1-3,5-6H3/t21-/m0/s1
• InChIKey: DXXKARNKOGBIDJ-NRFANRHFSA-N
• XLogP: 5.73
• TPSA: 82.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.16
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630100) is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is DXXKARNKOGBIDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C33H36ClFN8O2/c1-33(2,3)45-32(44)43-14-13-41(17-21(43)15-36-4)30-24-16-37-28(23-11-7-9-20-10-8-12-25(34)26(20)23)27(35)29(24)38-31(39-30)42-18-22(19-42)40(5)6/h7-12,16,21-22H,13-15,17-19H2,1-3,5-6H3/t21-/m0/s1.

What are the key properties of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 631.16 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).