N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine

C24H21F4N5 — CID 145324959

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine
SMILESFc1cnc2[nH]cc(-c3nc(NC4CC5CCC4CC5)c4cc(C(F)(F)F)ccc4n3)c2c1
InChIInChI=1S/C24H21F4N5/c25-15-9-16-18(11-30-21(16)29-10-15)23-31-19-6-5-14(24(26,27)28)8-17(19)22(33-23)32-20-7-12-1-3-13(20)4-2-12/h5-6,8-13,20H,1-4,7H2,(H,29,30)(H,31,32,33)
InChIKeySDWSEOKKAWGBKM-UHFFFAOYSA-N
MW455.46 g/mol
LogP6.32
Rot. Bonds3

About N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine (PubChem CID 145324959) has the molecular formula C24H21F4N5 and a molecular weight of 455.46 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine
PubChem CID145324959
Molecular FormulaC24H21F4N5
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine
SMILESFc1cnc2[nH]cc(-c3nc(NC4CC5CCC4CC5)c4cc(C(F)(F)F)ccc4n3)c2c1
InChIInChI=1S/C24H21F4N5/c25-15-9-16-18(11-30-21(16)29-10-15)23-31-19-6-5-14(24(26,27)28)8-17(19)22(33-23)32-20-7-12-1-3-13(20)4-2-12/h5-6,8-13,20H,1-4,7H2,(H,29,30)(H,31,32,33)
InChIKeySDWSEOKKAWGBKM-UHFFFAOYSA-N
XLogP6.32
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine with MolForge

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Related Compounds

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N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
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1,3-Propanediamine, N-ethyl-N'-(6-methyl-5H-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)-, hemihydrate
CID 3068864
7-(4-{[4-(6-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-6-phenylpyrido[2,3-d]pyrimidin-4-amine
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CID 11996779
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Urmc-099
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2-methyl-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 10238413
N-(2-methyl-4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine (CID 145324959) is N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine is Fc1cnc2[nH]cc(-c3nc(NC4CC5CCC4CC5)c4cc(C(F)(F)F)ccc4n3)c2c1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is SDWSEOKKAWGBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5/c25-15-9-16-18(11-30-21(16)29-10-15)23-31-19-6-5-14(24(26,27)28)8-17(19)22(33-23)32-20-7-12-1-3-13(20)4-2-12/h5-6,8-13,20H,1-4,7H2,(H,29,30)(H,31,32,33).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 455.46 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 145324959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).