Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C₂₈H₂₇FN₆O₃ — CID 155630094

About Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630094) has the molecular formula C₂₈H₂₇FN₆O₃ and a molecular weight of 514.56 g/mol. Its IUPAC name is tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630094
• Molecular Formula: C₂₈H₂₇FN₆O₃
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H27FN6O3/c1-28(2,3)38-27(37)35-10-9-34(15-18(35)13-30-4)26-22-14-31-24(23(29)25(22)32-16-33-26)21-12-19(36)11-17-7-5-6-8-20(17)21/h5-8,11-12,14,16,18,36H,9-10,13,15H2,1-3H3/t18-/m0/s1
• InChIKey: UOSNESUOQXSMBC-SFHVURJKSA-N
• XLogP: 5.03
• TPSA: 96.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630094) is tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is UOSNESUOQXSMBC-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-28(2,3)38-27(37)35-10-9-34(15-18(35)13-30-4)26-22-14-31-24(23(29)25(22)32-16-33-26)21-12-19(36)11-17-7-5-6-8-20(17)21/h5-8,11-12,14,16,18,36H,9-10,13,15H2,1-3H3/t18-/m0/s1.

What are the key properties of Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155630094 — identifiers, structure, computed properties (public domain)

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