tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C34H39FN6O3 — CID 168724798

About tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 168724798) has the molecular formula C34H39FN6O3 and a molecular weight of 601.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 168724798
• Molecular Formula: C34H39FN6O3
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.33
• IUPAC Name: tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: [2H]C([2H])([2H])c1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3C=C)nc21
• InChI: InChI=1S/C34H39FN6O3/c1-9-23-12-10-11-13-24(23)28-26(35)18-25-30(40-17-16-39(19-22(40)5)33(43)44-34(6,7)8)38-32(42)41(31(25)37-28)29-21(4)14-15-36-27(29)20(2)3/h9-15,18,20,22H,1,16-17,19H2,2-8H3/t22-/m0/s1/i4D3
• InChIKey: YXXQUHUVXGASOG-MNALTINDSA-N
• XLogP: 6.50
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 168724798) is tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is [2H]C([2H])([2H])c1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3C=C)nc21.

What is the InChIKey of tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is YXXQUHUVXGASOG-MNALTINDSA-N. The full InChI is InChI=1S/C34H39FN6O3/c1-9-23-12-10-11-13-24(23)28-26(35)18-25-30(40-17-16-39(19-22(40)5)33(43)44-34(6,7)8)38-32(42)41(31(25)37-28)29-21(4)14-15-36-27(29)20(2)3/h9-15,18,20,22H,1,16-17,19H2,2-8H3/t22-/m0/s1/i4D3.

What are the key properties of tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 601.74 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168724798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).