7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane

C31H44F5N7O3 — CID 170594908

IUPAC7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane
SMILESCC.CCC(COCCCOc1nc(N)c2c(OC(C)CC3CCN3)nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2n1)NC
InChIInChI=1S/C29H38F5N7O3.C2H6/c1-5-16(37-4)13-42-9-6-10-43-28-40-25-20(26(36)41-28)27(44-14(2)11-17-7-8-38-17)39-24(23(25)31)18-12-19(35)22(30)15(3)21(18)29(32,33)34;1-2/h12,14,16-17,37-38H,5-11,13,35H2,1-4H3,(H2,36,40,41);1-2H3
InChIKeyADAWVOBNMXORGV-UHFFFAOYSA-N
MW657.73 g/mol
LogP5.79
Rot. Bonds14

About 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane

7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane (PubChem CID 170594908) has the molecular formula C31H44F5N7O3 and a molecular weight of 657.73 g/mol. Its IUPAC name is 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane
PubChem CID170594908
Molecular FormulaC31H44F5N7O3
Molecular Weight657.73 g/mol
Exact Mass657.34
IUPAC Name7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane
SMILESCC.CCC(COCCCOc1nc(N)c2c(OC(C)CC3CCN3)nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2n1)NC
InChIInChI=1S/C29H38F5N7O3.C2H6/c1-5-16(37-4)13-42-9-6-10-43-28-40-25-20(26(36)41-28)27(44-14(2)11-17-7-8-38-17)39-24(23(25)31)18-12-19(35)22(30)15(3)21(18)29(32,33)34;1-2/h12,14,16-17,37-38H,5-11,13,35H2,1-4H3,(H2,36,40,41);1-2H3
InChIKeyADAWVOBNMXORGV-UHFFFAOYSA-N
XLogP5.79
TPSA142.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 170594909
7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane
CID 170594391
acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
CID 177041358
7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane
CID 170594773
7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine
CID 177041978
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
(2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid
CID 177041858
2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol
CID 177041416
ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline
CID 177041684
N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane
CID 177041658
2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
CID 177041791
2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline
CID 176661017

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?
The IUPAC name of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane (CID 170594908) is 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?
The canonical SMILES for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane is CC.CCC(COCCCOc1nc(N)c2c(OC(C)CC3CCN3)nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2n1)NC.
What is the InChIKey of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?
The InChIKey is ADAWVOBNMXORGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F5N7O3.C2H6/c1-5-16(37-4)13-42-9-6-10-43-28-40-25-20(26(36)41-28)27(44-14(2)11-17-7-8-38-17)39-24(23(25)31)18-12-19(35)22(30)15(3)21(18)29(32,33)34;1-2/h12,14,16-17,37-38H,5-11,13,35H2,1-4H3,(H2,36,40,41);1-2H3.
What are the key properties of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?
7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane has a molecular weight of 657.73 g/mol, XLogP of 5.79, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 170594908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).