N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine

C24H21ClF2N4 — CID 142287794

IUPACN-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)c4ccc(Cl)cc4n3)c2c1
InChIInChI=1S/C24H21ClF2N4/c25-14-5-6-16-21(8-14)30-24(18-11-28-22-17(18)9-15(26)10-19(22)27)31-23(16)29-20-7-12-1-3-13(20)4-2-12/h5-6,8-13,20,28H,1-4,7H2,(H,29,30,31)
InChIKeyVEPPEQVFJLRPKX-UHFFFAOYSA-N
MW438.91 g/mol
LogP6.70
Rot. Bonds3

About N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine (PubChem CID 142287794) has the molecular formula C24H21ClF2N4 and a molecular weight of 438.91 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine
PubChem CID142287794
Molecular FormulaC24H21ClF2N4
Molecular Weight438.91 g/mol
Exact Mass438.14
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)c4ccc(Cl)cc4n3)c2c1
InChIInChI=1S/C24H21ClF2N4/c25-14-5-6-16-21(8-14)30-24(18-11-28-22-17(18)9-15(26)10-19(22)27)31-23(16)29-20-7-12-1-3-13(20)4-2-12/h5-6,8-13,20,28H,1-4,7H2,(H,29,30,31)
InChIKeyVEPPEQVFJLRPKX-UHFFFAOYSA-N
XLogP6.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine (CID 142287794) is N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine is Fc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)c4ccc(Cl)cc4n3)c2c1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine?
The InChIKey is VEPPEQVFJLRPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4/c25-14-5-6-16-21(8-14)30-24(18-11-28-22-17(18)9-15(26)10-19(22)27)31-23(16)29-20-7-12-1-3-13(20)4-2-12/h5-6,8-13,20,28H,1-4,7H2,(H,29,30,31).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine has a molecular weight of 438.91 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-7-chloro-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 142287794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).