1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C32H30F3N5O — CID 157289295

IUPAC1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2cnc(N)nc2c1
InChIInChI=1S/C32H30F3N5O/c1-21-3-7-25(18-24(21)8-4-22-5-9-26-19-37-31(36)38-29(26)16-22)30(41)17-23-6-10-27(28(15-23)32(33,34)35)20-40-13-11-39(2)12-14-40/h3,5-7,9-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H2,36,37,38)
InChIKeyBAPOMYUXQYZPSC-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.11
Rot. Bonds5

About 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157289295) has the molecular formula C32H30F3N5O and a molecular weight of 557.62 g/mol. Its IUPAC name is 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID157289295
Molecular FormulaC32H30F3N5O
Molecular Weight557.62 g/mol
Exact Mass557.24
IUPAC Name1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2cnc(N)nc2c1
InChIInChI=1S/C32H30F3N5O/c1-21-3-7-25(18-24(21)8-4-22-5-9-26-19-37-31(36)38-29(26)16-22)30(41)17-23-6-10-27(28(15-23)32(33,34)35)20-40-13-11-39(2)12-14-40/h3,5-7,9-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H2,36,37,38)
InChIKeyBAPOMYUXQYZPSC-UHFFFAOYSA-N
XLogP5.11
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bafetinib
CID 11387605
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
Aminopyrimidine amide, 29
CID 24823738
(4~{s})-4-Methyl-~{n}-[3-[(4-Methylpiperazin-1-Yl)methyl]-5-(Trifluoromethyl)phenyl]-2-Pyrimidin-5-Yl-3,4-Dihydro-1~{h}-Isoquinoline-7-Carboxamide
CID 119081684
Ddr-trk-1
CID 121231414

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 157289295) is 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2cnc(N)nc2c1.
What is the InChIKey of 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BAPOMYUXQYZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O/c1-21-3-7-25(18-24(21)8-4-22-5-9-26-19-37-31(36)38-29(26)16-22)30(41)17-23-6-10-27(28(15-23)32(33,34)35)20-40-13-11-39(2)12-14-40/h3,5-7,9-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H2,36,37,38).
What are the key properties of 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 557.62 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157289295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).