N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline

C32H41F3N6O — CID 130339668

IUPACN,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline
SMILESCN(C)c1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(CNCCN4CCOCC4)cc23)CC1
InChIInChI=1S/C32H41F3N6O/c1-39(2)28-6-4-3-5-25(28)24-9-14-41(15-10-24)29-26-21-23(22-36-13-16-40-17-19-42-20-18-40)7-8-27(26)37-30(38-29)31(11-12-31)32(33,34)35/h3-8,21,24,36H,9-20,22H2,1-2H3
InChIKeyMOYWLBZYYFMZFG-UHFFFAOYSA-N
MW582.72 g/mol
LogP5.10
Rot. Bonds9

About N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline

N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline (PubChem CID 130339668) has the molecular formula C32H41F3N6O and a molecular weight of 582.72 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline
PubChem CID130339668
Molecular FormulaC32H41F3N6O
Molecular Weight582.72 g/mol
Exact Mass582.33
IUPAC NameN,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline
SMILESCN(C)c1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(CNCCN4CCOCC4)cc23)CC1
InChIInChI=1S/C32H41F3N6O/c1-39(2)28-6-4-3-5-25(28)24-9-14-41(15-10-24)29-26-21-23(22-36-13-16-40-17-19-42-20-18-40)7-8-27(26)37-30(38-29)31(11-12-31)32(33,34)35/h3-8,21,24,36H,9-20,22H2,1-2H3
InChIKeyMOYWLBZYYFMZFG-UHFFFAOYSA-N
XLogP5.10
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?
The IUPAC name of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline (CID 130339668) is N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline.
What is the SMILES notation for N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?
The canonical SMILES for N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline is CN(C)c1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(CNCCN4CCOCC4)cc23)CC1.
What is the InChIKey of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?
The InChIKey is MOYWLBZYYFMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N6O/c1-39(2)28-6-4-3-5-25(28)24-9-14-41(15-10-24)29-26-21-23(22-36-13-16-40-17-19-42-20-18-40)7-8-27(26)37-30(38-29)31(11-12-31)32(33,34)35/h3-8,21,24,36H,9-20,22H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?
N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline has a molecular weight of 582.72 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline is sourced from PubChem (CID 130339668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).