6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine

C30H36F2N6O2 — CID 175832754

About 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine

6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine (PubChem CID 175832754) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine
• PubChem CID: 175832754
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine
• SMILES: COCCOc1cccc(F)c1-c1nc2c(cc1F)C(N1CCNC[C@@H]1C)=NCN2c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C30H36F2N6O2/c1-18(2)26-28(19(3)9-10-34-26)38-17-35-29(37-12-11-33-16-20(37)4)21-15-23(32)27(36-30(21)38)25-22(31)7-6-8-24(25)40-14-13-39-5/h6-10,15,18,20,33H,11-14,16-17H2,1-5H3/t20-/m0/s1
• InChIKey: FEAOWGGTNKETNB-FQEVSTJZSA-N
• XLogP: 5.03
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine?

The IUPAC name of 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine (CID 175832754) is 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine.

What is the SMILES notation for 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine?

The canonical SMILES for 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine is COCCOc1cccc(F)c1-c1nc2c(cc1F)C(N1CCNC[C@@H]1C)=NCN2c1c(C)ccnc1C(C)C.

What is the InChIKey of 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine?

The InChIKey is FEAOWGGTNKETNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c1-18(2)26-28(19(3)9-10-34-26)38-17-35-29(37-12-11-33-16-20(37)4)21-15-23(32)27(36-30(21)38)25-22(31)7-6-8-24(25)40-14-13-39-5/h6-10,15,18,20,33H,11-14,16-17H2,1-5H3/t20-/m0/s1.

What are the key properties of 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine?

6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine has a molecular weight of 550.65 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 175832754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).