tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C25H30Cl2N6O3 — CID 135378697

About tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 135378697) has the molecular formula C25H30Cl2N6O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 135378697
• Molecular Formula: C25H30Cl2N6O3
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.18
• IUPAC Name: tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C25H30Cl2N6O3/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6/h8-9,12,15H,7,10-11,13H2,1-6H3
• InChIKey: QRXRNPKZYDSFCB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 135378697) is tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is QRXRNPKZYDSFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6/h8-9,12,15H,7,10-11,13H2,1-6H3.

What are the key properties of tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 533.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135378697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).