N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide

C34H51F5N8O3 — CID 170595009

About N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide

N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide (PubChem CID 170595009) has the molecular formula C34H51F5N8O3 and a molecular weight of 714.83 g/mol. Its IUPAC name is N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide.

Molecular Properties

• Compound Name: N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide
• PubChem CID: 170595009
• Molecular Formula: C34H51F5N8O3
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.40
• IUPAC Name: N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide
• SMILES: CC.CC1CCCN1CCNC=O.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N(C)CCNC)c12
• InChI: InChI=1S/C24H29F5N6O2.C8H16N2O.C2H6/c1-7-11(2)37-22-15-20(33-23(36-6)34-21(15)35(5)9-8-31-4)18(26)19(32-22)13-10-14(30)17(25)12(3)16(13)24(27,28)29;1-8-3-2-5-10(8)6-4-9-7-11;1-2/h10-11,31H,7-9,30H2,1-6H3;7-8H,2-6H2,1H3,(H,9,11);1-2H3
• InChIKey: GECWWPCAOVETJB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide?

The IUPAC name of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide (CID 170595009) is N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide.

What is the SMILES notation for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide?

The canonical SMILES for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide is CC.CC1CCCN1CCNC=O.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N(C)CCNC)c12.

What is the InChIKey of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide?

The InChIKey is GECWWPCAOVETJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F5N6O2.C8H16N2O.C2H6/c1-7-11(2)37-22-15-20(33-23(36-6)34-21(15)35(5)9-8-31-4)18(26)19(32-22)13-10-14(30)17(25)12(3)16(13)24(27,28)29;1-8-3-2-5-10(8)6-4-9-7-11;1-2/h10-11,31H,7-9,30H2,1-6H3;7-8H,2-6H2,1H3,(H,9,11);1-2H3.

What are the key properties of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide?

N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide has a molecular weight of 714.83 g/mol, XLogP of 5.96, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;N-[2-(2-methylpyrrolidin-1-yl)ethyl]formamide is sourced from PubChem (CID 170595009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).