tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate

C26H29FN8O3 — CID 139367493

About tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate (PubChem CID 139367493) has the molecular formula C26H29FN8O3 and a molecular weight of 520.57 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 139367493
• Molecular Formula: C26H29FN8O3
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.23
• IUPAC Name: tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)cc(F)n1
• InChI: InChI=1S/C26H29FN8O3/c1-16-18-14-30-24(23-28-7-5-8-29-23)31-19(18)6-9-34(16)21-13-17(12-20(27)32-21)35-11-10-33(15-22(35)36)25(37)38-26(2,3)4/h5,7-8,12-14,16H,6,9-11,15H2,1-4H3
• InChIKey: CGBOGZFFMYTVSP-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 117.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate (CID 139367493) is tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)cc(F)n1.

What is the InChIKey of tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is CGBOGZFFMYTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O3/c1-16-18-14-30-24(23-28-7-5-8-29-23)31-19(18)6-9-34(16)21-13-17(12-20(27)32-21)35-11-10-33(15-22(35)36)25(37)38-26(2,3)4/h5,7-8,12-14,16H,6,9-11,15H2,1-4H3.

What are the key properties of tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 139367493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).