tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C38H59F4N7O4 — CID 170594269

About tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170594269) has the molecular formula C38H59F4N7O4 and a molecular weight of 753.93 g/mol. Its IUPAC name is tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170594269
• Molecular Formula: C38H59F4N7O4
• Molecular Weight: 753.93 g/mol
• Exact Mass: 753.46
• IUPAC Name: tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC.CC.COc1nc(N)c2c(OC(C)CCCCNC(=O)OC(C)(C)C)nc(-c3c(C)c(C)c(F)c(N)c3F)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H35F3N6O4.C7H12FN.2C2H6/c1-12(10-8-9-11-33-26(37)40-27(4,5)6)39-24-16-22(35-25(38-7)36-23(16)32)19(30)21(34-24)15-13(2)14(3)17(28)20(31)18(15)29;8-6-4-7-2-1-3-9(7)5-6;2*1-2/h12H,8-11,31H2,1-7H3,(H,33,37)(H2,32,35,36);6-7H,1-5H2;2*1-2H3
• InChIKey: RGHPEERUVJJQQJ-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 150.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.93
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170594269) is tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.CC.COc1nc(N)c2c(OC(C)CCCCNC(=O)OC(C)(C)C)nc(-c3c(C)c(C)c(F)c(N)c3F)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is RGHPEERUVJJQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O4.C7H12FN.2C2H6/c1-12(10-8-9-11-33-26(37)40-27(4,5)6)39-24-16-22(35-25(38-7)36-23(16)32)19(30)21(34-24)15-13(2)14(3)17(28)20(31)18(15)29;8-6-4-7-2-1-3-9(7)5-6;2*1-2/h12H,8-11,31H2,1-7H3,(H,33,37)(H2,32,35,36);6-7H,1-5H2;2*1-2H3.

What are the key properties of tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 753.93 g/mol, XLogP of 8.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-amino-7-(3-amino-2,4-difluoro-5,6-dimethylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-yl]oxyhexyl]carbamate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170594269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).