2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline

C23H27F5N4 — CID 171786057

IUPAC2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(F)nc(N4CCCC(C)C4)c3CC2C)c1C(F)(F)F
InChIInChI=1S/C23H27F5N4/c1-11-5-4-6-32(10-11)21-15-7-12(2)14(9-17(15)30-22(25)31-21)18-19(23(26,27)28)13(3)8-16(29)20(18)24/h8,11-12,14H,4-7,9-10,29H2,1-3H3
InChIKeyFXXATOIMHCRMDG-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.42
Rot. Bonds2

About 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline

2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 171786057) has the molecular formula C23H27F5N4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
PubChem CID171786057
Molecular FormulaC23H27F5N4
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(F)nc(N4CCCC(C)C4)c3CC2C)c1C(F)(F)F
InChIInChI=1S/C23H27F5N4/c1-11-5-4-6-32(10-11)21-15-7-12(2)14(9-17(15)30-22(25)31-21)18-19(23(26,27)28)13(3)8-16(29)20(18)24/h8,11-12,14H,4-7,9-10,29H2,1-3H3
InChIKeyFXXATOIMHCRMDG-UHFFFAOYSA-N
XLogP5.42
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Revaprazan
CID 204104
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
Revaprazan Hydrochloride
CID 204103
6-(Piperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25071940
6-(4-Methylpiperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25128822
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methylquinazolin-4-amine
CID 155818534
6-Methyl-7-(2-methylphenyl)quinazoline-2,4-diamine
CID 56662749
6-Methyl-7-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 56673137
7-(2-Ethylphenyl)-6-methylquinazoline-2,4-diamine
CID 56683111
6-[(1-Naphthylamino)methyl]-2,4-diaminoquinazoline
CID 457341

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (CID 171786057) is 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(C2Cc3nc(F)nc(N4CCCC(C)C4)c3CC2C)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is FXXATOIMHCRMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N4/c1-11-5-4-6-32(10-11)21-15-7-12(2)14(9-17(15)30-22(25)31-21)18-19(23(26,27)28)13(3)8-16(29)20(18)24/h8,11-12,14H,4-7,9-10,29H2,1-3H3.
What are the key properties of 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 454.49 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 171786057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).