N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide

C21H20BrN5O — CID 70147654

IUPACN-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)(C)N)c2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H20BrN5O/c1-12(28)26-16-8-17-19(27-15-6-4-5-14(22)7-15)13(10-23)11-25-20(17)18(9-16)21(2,3)24/h4-9,11H,24H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGLBAOJXEZQDQLH-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.76
Rot. Bonds4

About N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide

N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide (PubChem CID 70147654) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide
PubChem CID70147654
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC NameN-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)(C)N)c2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H20BrN5O/c1-12(28)26-16-8-17-19(27-15-6-4-5-14(22)7-15)13(10-23)11-25-20(17)18(9-16)21(2,3)24/h4-9,11H,24H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGLBAOJXEZQDQLH-UHFFFAOYSA-N
XLogP4.76
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide?
The IUPAC name of N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide (CID 70147654) is N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide?
The canonical SMILES for N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide is CC(=O)Nc1cc(C(C)(C)N)c2ncc(C#N)c(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide?
The InChIKey is GLBAOJXEZQDQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O/c1-12(28)26-16-8-17-19(27-15-6-4-5-14(22)7-15)13(10-23)11-25-20(17)18(9-16)21(2,3)24/h4-9,11H,24H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide?
N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide has a molecular weight of 438.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide is sourced from PubChem (CID 70147654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).