N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane

About N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane

N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane (PubChem CID 177041448) has the molecular formula C31H40F5N9O and a molecular weight of 649.71 g/mol. Its IUPAC name is N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane.

Molecular Properties

Compound Name	N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane
PubChem CID	177041448
Molecular Formula	C31H40F5N9O
Molecular Weight	649.71 g/mol
Exact Mass	649.33
IUPAC Name	N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane
SMILES	CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(N3CCC3c3nccn3C)nc(NCCNC)c12
InChI	InChI=1S/C29H34F5N9O.C2H6/c1-6-14(2)44-27-19-24(22(31)23(39-27)16-13-17(35)21(30)15(3)20(16)29(32,33)34)40-28(41-25(19)37-9-8-36-4)43-11-7-18(43)26-38-10-12-42(26)5;1-2/h10,12-14,18,36H,6-9,11,35H2,1-5H3,(H,37,40,41);1-2H3
InChIKey	FBYUPRPVJQNEPI-UHFFFAOYSA-N
XLogP	6.40
TPSA	119.04 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	6.40
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'}

Related Compounds

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-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane?

The IUPAC name of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane (CID 177041448) is N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane.

What is the SMILES notation for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane?

The canonical SMILES for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane is CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(N3CCC3c3nccn3C)nc(NCCNC)c12.

What is the InChIKey of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane?

The InChIKey is FBYUPRPVJQNEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N9O.C2H6/c1-6-14(2)44-27-19-24(22(31)23(39-27)16-13-17(35)21(30)15(3)20(16)29(32,33)34)40-28(41-25(19)37-9-8-36-4)43-11-7-18(43)26-38-10-12-42(26)5;1-2/h10,12-14,18,36H,6-9,11,35H2,1-5H3,(H,37,40,41);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-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane?

N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane has a molecular weight of 649.71 g/mol, XLogP of 6.40, 10 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-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane is sourced from PubChem (CID 177041448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).