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

C28H37F5N6O — CID 146380084

IUPAC2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C(F)(F)F
InChIInChI=1S/C28H37F5N6O/c1-14-7-20-22(10-19(14)23-24(28(31,32)33)15(2)8-21(34)25(23)30)36-27(40-13-18-9-17(29)12-38(18)4)37-26(20)39-6-5-35-11-16(39)3/h8,14,16-19,35H,5-7,9-13,34H2,1-4H3/t14?,16-,17+,18-,19?/m0/s1
InChIKeyFICXKOWEISXPCS-AHCQMBGYSA-N
MW568.64 g/mol
LogP4.26
Rot. Bonds5

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

2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 146380084) has the molecular formula C28H37F5N6O and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
PubChem CID146380084
Molecular FormulaC28H37F5N6O
Molecular Weight568.64 g/mol
Exact Mass568.29
IUPAC Name2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C(F)(F)F
InChIInChI=1S/C28H37F5N6O/c1-14-7-20-22(10-19(14)23-24(28(31,32)33)15(2)8-21(34)25(23)30)36-27(40-13-18-9-17(29)12-38(18)4)37-26(20)39-6-5-35-11-16(39)3/h8,14,16-19,35H,5-7,9-13,34H2,1-4H3/t14?,16-,17+,18-,19?/m0/s1
InChIKeyFICXKOWEISXPCS-AHCQMBGYSA-N
XLogP4.26
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.26
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 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (CID 146380084) is 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is FICXKOWEISXPCS-AHCQMBGYSA-N. The full InChI is InChI=1S/C28H37F5N6O/c1-14-7-20-22(10-19(14)23-24(28(31,32)33)15(2)8-21(34)25(23)30)36-27(40-13-18-9-17(29)12-38(18)4)37-26(20)39-6-5-35-11-16(39)3/h8,14,16-19,35H,5-7,9-13,34H2,1-4H3/t14?,16-,17+,18-,19?/m0/s1.
What are the key properties of 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 568.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 146380084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).