7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

C27H26ClF3N6 — CID 22030451

IUPAC7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4Cl)cc3n2)CC(C)N1
InChIInChI=1S/C27H26ClF3N6/c1-16-13-37(14-17(2)33-16)15-24-35-23-12-18(25-22(28)4-3-11-32-25)5-10-21(23)26(36-24)34-20-8-6-19(7-9-20)27(29,30)31/h3-12,16-17,33H,13-15H2,1-2H3,(H,34,35,36)
InChIKeyASELWADBQMHEBF-UHFFFAOYSA-N
MW526.99 g/mol
LogP6.29
Rot. Bonds5

About 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 22030451) has the molecular formula C27H26ClF3N6 and a molecular weight of 526.99 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID22030451
Molecular FormulaC27H26ClF3N6
Molecular Weight526.99 g/mol
Exact Mass526.19
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4Cl)cc3n2)CC(C)N1
InChIInChI=1S/C27H26ClF3N6/c1-16-13-37(14-17(2)33-16)15-24-35-23-12-18(25-22(28)4-3-11-32-25)5-10-21(23)26(36-24)34-20-8-6-19(7-9-20)27(29,30)31/h3-12,16-17,33H,13-15H2,1-2H3,(H,34,35,36)
InChIKeyASELWADBQMHEBF-UHFFFAOYSA-N
XLogP6.29
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 22030451) is 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is CC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4Cl)cc3n2)CC(C)N1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is ASELWADBQMHEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6/c1-16-13-37(14-17(2)33-16)15-24-35-23-12-18(25-22(28)4-3-11-32-25)5-10-21(23)26(36-24)34-20-8-6-19(7-9-20)27(29,30)31/h3-12,16-17,33H,13-15H2,1-2H3,(H,34,35,36).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 526.99 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 22030451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).