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

C34H38F2N6O3S — CID 155345039

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

tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155345039) has the molecular formula C34H38F2N6O3S and a molecular weight of 648.78 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 155345039
• Molecular Formula: C34H38F2N6O3S
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.27
• IUPAC Name: tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CSc1cccc(F)c1-c1nc2c(cc1F)C(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)=NC(=C=O)N2c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C34H38F2N6O3S/c1-19(2)28-30(20(3)12-13-37-28)42-26(18-43)38-31(41-15-14-40(17-21(41)4)33(44)45-34(5,6)7)22-16-24(36)29(39-32(22)42)27-23(35)10-9-11-25(27)46-8/h9-13,16,19,21H,14-15,17H2,1-8H3/t21-/m0/s1
• InChIKey: JLFNIQFRTBSMCF-NRFANRHFSA-N
• XLogP: 7.09
• TPSA: 91.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 155345039) is tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CSc1cccc(F)c1-c1nc2c(cc1F)C(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)=NC(=C=O)N2c1c(C)ccnc1C(C)C.

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

The InChIKey is JLFNIQFRTBSMCF-NRFANRHFSA-N. The full InChI is InChI=1S/C34H38F2N6O3S/c1-19(2)28-30(20(3)12-13-37-28)42-26(18-43)38-31(41-15-14-40(17-21(41)4)33(44)45-34(5,6)7)22-16-24(36)29(39-32(22)42)27-23(35)10-9-11-25(27)46-8/h9-13,16,19,21H,14-15,17H2,1-8H3/t21-/m0/s1.

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

tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 648.78 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155345039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).