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

C28H41FN6O — CID 146380183

IUPAC2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C
InChIInChI=1S/C28H41FN6O/c1-16-12-23(30)26(29)25(19(16)4)21-13-24-22(11-17(21)2)27(35-10-8-31-14-18(35)3)33-28(32-24)36-15-20-7-6-9-34(20)5/h12,17-18,20-21,31H,6-11,13-15,30H2,1-5H3/t17?,18-,20-,21?/m0/s1
InChIKeyALDVORBSYGEYGN-YWDUDDICSA-N
MW496.68 g/mol
LogP3.60
Rot. Bonds5

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

2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline (PubChem CID 146380183) has the molecular formula C28H41FN6O and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline
PubChem CID146380183
Molecular FormulaC28H41FN6O
Molecular Weight496.68 g/mol
Exact Mass496.33
IUPAC Name2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C
InChIInChI=1S/C28H41FN6O/c1-16-12-23(30)26(29)25(19(16)4)21-13-24-22(11-17(21)2)27(35-10-8-31-14-18(35)3)33-28(32-24)36-15-20-7-6-9-34(20)5/h12,17-18,20-21,31H,6-11,13-15,30H2,1-5H3/t17?,18-,20-,21?/m0/s1
InChIKeyALDVORBSYGEYGN-YWDUDDICSA-N
XLogP3.60
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline with MolForge

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Related Compounds

1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389353
1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389354
KRAS inhibitor-20
CID 146389610
US9828374, Example 26
CID 118912078
US12053473, Example I-290
CID 155521517
4,6,7-trimethyl-N-{5-[2-(morpholin-4-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}quinazolin-2-amine
CID 664190
4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371032
WO2025049274, Example 10
CID 176919418
CID 162371030
CID 162371030
4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371031
WO2025049274, Example 9
CID 177858520
7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 15982188

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline?
The IUPAC name of 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline (CID 146380183) is 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline.
What is the SMILES notation for 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline?
The canonical SMILES for 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C.
What is the InChIKey of 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline?
The InChIKey is ALDVORBSYGEYGN-YWDUDDICSA-N. The full InChI is InChI=1S/C28H41FN6O/c1-16-12-23(30)26(29)25(19(16)4)21-13-24-22(11-17(21)2)27(35-10-8-31-14-18(35)3)33-28(32-24)36-15-20-7-6-9-34(20)5/h12,17-18,20-21,31H,6-11,13-15,30H2,1-5H3/t17?,18-,20-,21?/m0/s1.
What are the key properties of 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline?
2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline has a molecular weight of 496.68 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethyl-3-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]aniline is sourced from PubChem (CID 146380183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).