[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide

C24H23F3N8O — CID 87096017

IUPAC[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide
SMILESCn1c(NC#N)nc2c3cc(-c4cnc(N)c(C(F)(F)F)c4)ccc3nc(CCN3CCOCC3)c21
InChIInChI=1S/C24H23F3N8O/c1-34-21-19(4-5-35-6-8-36-9-7-35)32-18-3-2-14(10-16(18)20(21)33-23(34)31-13-28)15-11-17(24(25,26)27)22(29)30-12-15/h2-3,10-12H,4-9H2,1H3,(H2,29,30)(H,31,33)
InChIKeyIJMHEMXYOKHCCM-UHFFFAOYSA-N
MW496.50 g/mol
LogP3.55
Rot. Bonds5

About [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide

[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide (PubChem CID 87096017) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide.

Molecular Properties

Compound Name[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide
PubChem CID87096017
Molecular FormulaC24H23F3N8O
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide
SMILESCn1c(NC#N)nc2c3cc(-c4cnc(N)c(C(F)(F)F)c4)ccc3nc(CCN3CCOCC3)c21
InChIInChI=1S/C24H23F3N8O/c1-34-21-19(4-5-35-6-8-36-9-7-35)32-18-3-2-14(10-16(18)20(21)33-23(34)31-13-28)15-11-17(24(25,26)27)22(29)30-12-15/h2-3,10-12H,4-9H2,1H3,(H2,29,30)(H,31,33)
InChIKeyIJMHEMXYOKHCCM-UHFFFAOYSA-N
XLogP3.55
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

Panulisib
CID 56947515
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CID 133082038
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6g
CID 5328348
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
N-(4-{[(2-Methoxyethyl)amino]methyl}phenyl)-6-(Pyridin-4-Yl)quinazolin-2-Amine
CID 70702306
2-(ethoxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 9983112
N-(2,6-dimethylphenyl)-12-piperazin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605714
2-((2,6-dimethylmorpholino)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030066
2-(isopropoxymethyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 22030187
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
CID 24746218
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881
1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-4-ylurea
CID 44187604

Frequently Asked Questions

What is the IUPAC name of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide?
The IUPAC name of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide (CID 87096017) is [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide.
What is the SMILES notation for [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide?
The canonical SMILES for [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide is Cn1c(NC#N)nc2c3cc(-c4cnc(N)c(C(F)(F)F)c4)ccc3nc(CCN3CCOCC3)c21.
What is the InChIKey of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide?
The InChIKey is IJMHEMXYOKHCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O/c1-34-21-19(4-5-35-6-8-36-9-7-35)32-18-3-2-14(10-16(18)20(21)33-23(34)31-13-28)15-11-17(24(25,26)27)22(29)30-12-15/h2-3,10-12H,4-9H2,1H3,(H2,29,30)(H,31,33).
What are the key properties of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide?
[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide has a molecular weight of 496.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(2-morpholin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]cyanamide is sourced from PubChem (CID 87096017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).