3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

C29H39F5N6O — CID 146380085

IUPAC3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
SMILESCCC1Cc2c(nc(OC[C@@H]3C[C@@H](F)CN3C)nc2N2CCNC[C@@H]2C)CC1c1c(F)c(N)cc(C)c1C(F)(F)F
InChIInChI=1S/C29H39F5N6O/c1-5-17-9-21-23(11-20(17)24-25(29(32,33)34)15(2)8-22(35)26(24)31)37-28(41-14-19-10-18(30)13-39(19)4)38-27(21)40-7-6-36-12-16(40)3/h8,16-20,36H,5-7,9-14,35H2,1-4H3/t16-,17?,18+,19-,20?/m0/s1
InChIKeySYFGNRRPAFIZLP-DNZZQQBISA-N
MW582.66 g/mol
LogP4.65
Rot. Bonds6

About 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 146380085) has the molecular formula C29H39F5N6O and a molecular weight of 582.66 g/mol. Its IUPAC name is 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
PubChem CID146380085
Molecular FormulaC29H39F5N6O
Molecular Weight582.66 g/mol
Exact Mass582.31
IUPAC Name3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
SMILESCCC1Cc2c(nc(OC[C@@H]3C[C@@H](F)CN3C)nc2N2CCNC[C@@H]2C)CC1c1c(F)c(N)cc(C)c1C(F)(F)F
InChIInChI=1S/C29H39F5N6O/c1-5-17-9-21-23(11-20(17)24-25(29(32,33)34)15(2)8-22(35)26(24)31)37-28(41-14-19-10-18(30)13-39(19)4)38-27(21)40-7-6-36-12-16(40)3/h8,16-20,36H,5-7,9-14,35H2,1-4H3/t16-,17?,18+,19-,20?/m0/s1
InChIKeySYFGNRRPAFIZLP-DNZZQQBISA-N
XLogP4.65
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (CID 146380085) is 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is CCC1Cc2c(nc(OC[C@@H]3C[C@@H](F)CN3C)nc2N2CCNC[C@@H]2C)CC1c1c(F)c(N)cc(C)c1C(F)(F)F.
What is the InChIKey of 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is SYFGNRRPAFIZLP-DNZZQQBISA-N. The full InChI is InChI=1S/C29H39F5N6O/c1-5-17-9-21-23(11-20(17)24-25(29(32,33)34)15(2)8-22(35)26(24)31)37-28(41-14-19-10-18(30)13-39(19)4)38-27(21)40-7-6-36-12-16(40)3/h8,16-20,36H,5-7,9-14,35H2,1-4H3/t16-,17?,18+,19-,20?/m0/s1.
What are the key properties of 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 582.66 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 146380085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).