N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C23H20F3N5 — CID 11495522

IUPACN-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN(C)c1ccc(CNc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H20F3N5/c1-31(2)17-8-5-15(6-9-17)13-28-22-18-10-7-16(12-20(18)29-14-30-22)21-19(23(24,25)26)4-3-11-27-21/h3-12,14H,13H2,1-2H3,(H,28,29,30)
InChIKeyXJZJFULCCYLXDG-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.39
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11495522) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11495522
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN(C)c1ccc(CNc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H20F3N5/c1-31(2)17-8-5-15(6-9-17)13-28-22-18-10-7-16(12-20(18)29-14-30-22)21-19(23(24,25)26)4-3-11-27-21/h3-12,14H,13H2,1-2H3,(H,28,29,30)
InChIKeyXJZJFULCCYLXDG-UHFFFAOYSA-N
XLogP5.39
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Spautin-1
CID 51037431
Ngd-8243
CID 11247522
Ly-3009120
CID 71721540
Pazelliptine
CID 68853
(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
N-Benzylquinazolin-4-amine
CID 616573
N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 667555
NSC 23766 trihydrochloride
CID 16759159
Sch-79797
CID 4259181
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine
CID 409805

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11495522) is N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CN(C)c1ccc(CNc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is XJZJFULCCYLXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c1-31(2)17-8-5-15(6-9-17)13-28-22-18-10-7-16(12-20(18)29-14-30-22)21-19(23(24,25)26)4-3-11-27-21/h3-12,14H,13H2,1-2H3,(H,28,29,30).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 423.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11495522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).