8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine

C24H20ClF2N3 — CID 170795344

IUPAC8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)C(F)F)c1)c1nc2cccn2c2cc(Cl)ccc12
InChIInChI=1S/C24H20ClF2N3/c1-24(2,23(26)27)12-11-16-6-4-7-18(14-16)29(3)22-19-10-9-17(25)15-20(19)30-13-5-8-21(30)28-22/h4-10,13-15,23H,1-3H3
InChIKeyLNIQNKPIPGWMIW-UHFFFAOYSA-N
MW423.89 g/mol
LogP6.55
Rot. Bonds3

About 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine

8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine (PubChem CID 170795344) has the molecular formula C24H20ClF2N3 and a molecular weight of 423.89 g/mol. Its IUPAC name is 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
PubChem CID170795344
Molecular FormulaC24H20ClF2N3
Molecular Weight423.89 g/mol
Exact Mass423.13
IUPAC Name8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)C(F)F)c1)c1nc2cccn2c2cc(Cl)ccc12
InChIInChI=1S/C24H20ClF2N3/c1-24(2,23(26)27)12-11-16-6-4-7-18(14-16)29(3)22-19-10-9-17(25)15-20(19)30-13-5-8-21(30)28-22/h4-10,13-15,23H,1-3H3
InChIKeyLNIQNKPIPGWMIW-UHFFFAOYSA-N
XLogP6.55
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.89
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 165380770
N-methyl-8-(3-methyl-3-methylsulfonylbut-1-ynyl)-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536979
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536761
1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790166
1-[5-(N-methylanilino)pyrrolo[1,2-a]quinazolin-8-yl]propan-1-ol
CID 170795333
8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536755
8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine
CID 166547485
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536265
4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid
CID 156557680
8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536503
N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557187
1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790111

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine (CID 170795344) is 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine is CN(c1cccc(C#CC(C)(C)C(F)F)c1)c1nc2cccn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
The InChIKey is LNIQNKPIPGWMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3/c1-24(2,23(26)27)12-11-16-6-4-7-18(14-16)29(3)22-19-10-9-17(25)15-20(19)30-13-5-8-21(30)28-22/h4-10,13-15,23H,1-3H3.
What are the key properties of 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine has a molecular weight of 423.89 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine is sourced from PubChem (CID 170795344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).