N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide

C27H25ClN6O — CID 156536307

IUPACN-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide
SMILESCN(c1cccc(-c2ccc(NC(=O)C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C27H25ClN6O/c1-27(2,3)25(35)30-20-11-8-17(9-12-20)18-6-5-7-21(14-18)33(4)24-22-13-10-19(28)15-23(22)34-16-29-32-26(34)31-24/h5-16H,1-4H3,(H,30,35)
InChIKeyWIQRBXQGVWQUDI-UHFFFAOYSA-N
MW484.99 g/mol
LogP6.35
Rot. Bonds4

About N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide

N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 156536307) has the molecular formula C27H25ClN6O and a molecular weight of 484.99 g/mol. Its IUPAC name is N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide
PubChem CID156536307
Molecular FormulaC27H25ClN6O
Molecular Weight484.99 g/mol
Exact Mass484.18
IUPAC NameN-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide
SMILESCN(c1cccc(-c2ccc(NC(=O)C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C27H25ClN6O/c1-27(2,3)25(35)30-20-11-8-17(9-12-20)18-6-5-7-21(14-18)33(4)24-22-13-10-19(28)15-23(22)34-16-29-32-26(34)31-24/h5-16H,1-4H3,(H,30,35)
InChIKeyWIQRBXQGVWQUDI-UHFFFAOYSA-N
XLogP6.35
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide (CID 156536307) is N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide is CN(c1cccc(-c2ccc(NC(=O)C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is WIQRBXQGVWQUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O/c1-27(2,3)25(35)30-20-11-8-17(9-12-20)18-6-5-7-21(14-18)33(4)24-22-13-10-19(28)15-23(22)34-16-29-32-26(34)31-24/h5-16H,1-4H3,(H,30,35).
What are the key properties of N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 484.99 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 156536307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).